Rotaxane | SBID = 2196 | Compound | Custom Molecule

Struc Structure

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Molecular Properties

Interactions: 10
PubChem TPSA/Å2:
Ertl TPSA/Å2: 1680.28
Hydrophilicity (PubChem XLogP):
Hydrophilicity (Cheng XLogP3): -36.05
Charge: 0.0
Number of H-Bond Donors: 0.0
Number of H-Bond Acceptors: 0.0
Number of Stereogenic Bonds (E/Z):
Number of Stereogenic Atoms (R/S):
3D Volume/Å3:
Sum Formula: C182H252Br2N40O96S2
M / g/mol: 4760.09667999998
Complexity:
Number of Conformers:

Identifiers

  • Tags:
  • Name: Rotaxane
  • Preferred Abbreviation: Rotaxane
  • IUPAC Name:
  • CAS:
  • CID: -969
  • InChiKey: YRODUCXAHMPKGF-UHFFFAOYSA-N
  • InChi: InChI=1S/C134H202N8O80S2.C48H48N32O16.2BrH/c143-35-53-105-77(79(163)121(195-53)211-107-55(37-145)199-125(95(179)83(107)167)215-111-59(41-149)203-129(99(183)87(111)171)219-115-63(45-153)207-133(103(187)91(115)175)221-117-65(47-155)205-131(101(185)89(117)173)217-113-61(43-151)201-127(97(181)85(113)169)213-109-57(39-147)197-123(209-105)93(177)81(109)165)137-71(159)11-19-191-23-25-193-21-13-135-69(157)9-17-141-73(161)29-67(119(141)189)223-27-3-1-15-139-31-49-5-7-51-33-140(34-52-8-6-50(32-139)75(49)76(51)52)16-2-4-28-224-68-30-74(162)142(120(68)190)18-10-70(158)136-14-22-194-26-24-192-20-12-72(160)138-78-80(164)122-196-54(36-144)106(78)210-124-94(178)82(166)110(58(40-148)198-124)214-128-98(182)86(170)114(62(44-152)202-128)218-132-102(186)90(174)118(66(48-156)206-132)222-134-104(188)92(176)116(64(46-154)208-134)220-130-100(184)88(172)112(60(42-150)204-130)216-126-96(180)84(168)108(212-122)56(38-146)200-126;81-33-49-1-50-18-20-54(34(50)82)4-58-22-24-62(38(58)86)8-66-26-28-70(42(66)90)12-74-30-32-78(46(74)94)15-77-31-29-73(45(77)93)11-69-27-25-65(41(69)89)7-61-23-21-57(37(61)85)3-53(33)19-17(49)51-2-52(18)36(84)56(20)6-60(22)40(88)64(24)10-68(26)44(92)72(28)14-76(30)48(96)80(32)16-79(31)47(95)75(29)13-71(27)43(91)67(25)9-63(23)39(87)59(21)5-55(19)35(51)83;;/h5-8,31-34,53-68,77-118,121-134,143-156,163-188H,1-4,9-30,35-48H2,(H2-2,135,136,137,138,157,158,159,160);17-32H,1-16H2;2*1H
  • CanoSmiles: O=C1N2CN3C(=O)N4C5C3N3CN6C2C2N1CN1C(=O)N7C8C1N(CN2C6=O)C(=O)N8CN1C2N(C7)C(=O)N6C2N(C1=O)CN1[C@@H]2N(C6)C(=O)N6C2N(C1=O)CN1[C@@H]2N(C6)C(=O)N6CN7C(=O)N8CN9C(=O)N(C4)C4N(CN5C3=O)C(=O)N(C94)CN3[C@@H]8C7N(C3=O)CN([C@H]26)C1=O.OC[C@@H]1O[C@H]2O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@@H]3[C@@H](CO)O[C@@H]([C@@H]([C@H]3O)O)O[C@H]3[C@@H](O[C@@H](O[C@H]4[C@@H](O[C@@H](O[C@H]5[C@@H](O[C@@H](O[C@@H]1[C@H]([C@@H]2O)NC(=O)CCOCCOCCNC(=O)CCN1C(=O)CC(C1=O)SCCCC[n+]1cc2ccc6c7c2c(c1)ccc7c[n+](c6)CCCCSC1CC(=O)N(C1=O)CCC(=O)NCCOCCOCCC(=O)N[C@@H]1[C@H]2O[C@@H]6O[C@@H](CO)[C@@H]([C@H]([C@@H]6O)O)O[C@@H]6O[C@@H](CO)[C@@H]([C@H]([C@@H]6O)O)O[C@@H]6O[C@@H](CO)[C@@H]([C@H]([C@@H]6O)O)O[C@H]6O[C@@H]([C@@H](O[C@H]7O[C@@H]([C@@H](O[C@H]8O[C@@H]([C@@H](O[C@@H]([C@H]1O)O[C@H]2CO)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7O)CO)[C@H](O)[C@H]6O)CO)[C@@H](O)[C@@H]5O)CO)[C@@H](O)[C@@H]4O)CO)[C@@H](O)[C@@H]3O)CO.[Br-].[Br-]
  • IsoSmiles: O=C(NCCOCCOCCC(N[C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](O[C@H]4[C@@H](O)[C@H](O)[C@@H](O[C@@H]5[C@H](O)[C@@H](O)[C@H](O[C@@H]6[C@H](O)[C@@H](O)[C@H](O[C@@H]7[C@H](O)[C@@H](O)[C@H](O8)[C@@H](CO)O7)[C@@H](CO)O6)[C@@H](CO)O5)[C@H](CO)O4)[C@H](CO)O3)[C@H](CO)O2)[C@H](CO)O[C@@H]8[C@H]1O)=O)CCN9C(CC(SCCCC[N+]%10=CC(C=CC%11=C[N+](CCCCSC%12C(N(CCC(NCCOCCOCCC(N[C@@H]%13[C@@H](O[C@H]%14[C@@H](O)[C@H](O)[C@@H](O[C@H]%15[C@@H](O)[C@H](O)[C@@H](O[C@H]%16[C@@H](O)[C@H](O)[C@@H](O[C@@H]%17[C@H](O)[C@@H](O)[C@H](O[C@@H]%18[C@H](O)[C@@H](O)[C@H](O[C@@H]%19[C@H](O)[C@@H](O)[C@H](O%20)[C@@H](CO)O%19)[C@@H](CO)O%18)[C@@H](CO)O%17)[C@H](CO)O%16)[C@H](CO)O%15)[C@H](CO)O%14)[C@H](CO)O[C@@H]%20[C@H]%13O)=O)=O)C(C%12)=O)=O)=C%21)=C%22C%11=C%21C=CC%22=C%10)C9=O)=O.O=C%23N(CN%24C%25=O)C%26N(C%27=O)CN%28C%24C(N%25CN%29C%30=O)N(C%28=O)CN%31C%29C(N%30CN%32%33)N(C%31=O)CN%34C%32C%35N(C%34=O)CN(C%36=O)C(C%37N%36C[N@]%38[C@H](C%39[N@](C%38=O)C[N@]%40[C@H]([C@@H]%41[N@](C%40=O)C[N@]%42C([C@@H]%43[N@](C%42=O)CN%27C%26N%23CN%43C%44=O)N%44CN%41C%45=O)N%45CN%39C%46=O)N%46CN%37C%47=O)N%47CN%35C%33=O.[Br-].[Br-]