perylene- bridged bis(b-cyclodextrin)s | SBID = 2046 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 2 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| 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: | C147H224N2O72 | ||
| M / g/mol: | 3171.32165999999 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: perylene- bridged bis(b-cyclodextrin)s
- Preferred Abbreviation: PMCD-perylene bisimides
- IUPAC Name:
- CAS:
- CID: -877
- InChiKey: OGCWKTKARKTSBA-UHFFFAOYSA-N
- InChi: InChI=1S/C147H224N2O72/c1-154-51-72-89-102(167-14)118(183-30)138(198-72)212-92-75(54-157-4)201-141(121(186-33)105(92)170-17)215-95-78(57-160-7)204-144(124(189-36)108(95)173-20)216-96-79(58-161-8)202-142(122(187-34)109(96)174-21)213-93-76(55-158-5)199-139(119(184-31)106(93)171-18)210-90-73(52-155-2)196-136(116(181-28)103(90)168-15)207-87-70(194-134(209-89)114(179-26)100(87)165-12)49-148-129(150)66-45-41-62-64-43-47-68-86-69(48-44-65(84(64)86)63-42-46-67(130(148)151)85(66)83(62)63)132(153)149(131(68)152)50-71-88-101(166-13)115(180-27)135(195-71)220-128-113(178-25)127(192-39)147(221-133(128)193-40)219-99-82(61-164-11)206-146(126(191-38)112(99)177-24)218-98-81(60-163-10)205-145(125(190-37)111(98)176-23)217-97-80(59-162-9)203-143(123(188-35)110(97)175-22)214-94-77(56-159-6)200-140(120(185-32)107(94)172-19)211-91-74(53-156-3)197-137(208-88)117(182-29)104(91)169-16/h41-48,70-82,87-128,133-147H,49-61H2,1-40H3
- CanoSmiles: COC[C@H]1O[C@@H]2O[C@H]3[C@@H](O[C@H]([C@H]([C@@H]3OC)OC)O[C@H]3[C@H](COC)O[C@H]([C@H]([C@@H]3OC)OC)O[C@H]3[C@H](COC)O[C@H]([C@H]([C@@H]3OC)OC)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]2OC)OC)[C@H](OC)[C@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@@H](OC)[C@@H]3OC)COC)CN1C(=O)c2ccc3c4c2c(C1=O)ccc4c1c2c3ccc3c2c(cc1)C(=O)N(C3=O)C[C@H]1O[C@@H]2O[C@@H]3[C@@H](OC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@@H]3[C@@H](COC)O[C@@H]([C@@H]([C@H]3OC)OC)O[C@H]3[C@H](COC)O[C@H]([C@H]([C@@H]3OC)OC)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]2OC)OC)[C@@H](OC)[C@@H]5OC)COC)[C@@H](OC)[C@@H]4OC)COC)[C@@H](OC)[C@@H]3OC)COC
- IsoSmiles: O=C(C(C=C1)=C2C3=C1C4=CC=C(C(N5C[C@@H]6O[C@@H](O[C@@H]7[C@@H](OC)[C@H](OC)[C@H](O[C@@H]8[C@@H](OC)[C@H](OC)[C@H](O[C@@H]9[C@@H](OC)[C@H](OC)[C@H]%10O[C@H]9COC)O[C@H]8COC)O[C@H]7COC)[C@@H](OC)[C@H](OC)[C@H]6O[C@@H]%11[C@H](OC)[C@@H](OC)[C@H](O[C@@H]%12[C@H](OC)[C@@H](OC)[C@H](O[C@@H]%13[C@H](OC)[C@@H](OC)[C@H](O%10)[C@@H](COC)O%13)[C@@H](COC)O%12)[C@@H](COC)O%11)=O)C%14=C4C(C3=CC=C2%15)=CC=C%14C5=O)N(C[C@H]%16O[C@H](O[C@H]%17[C@H](OC)[C@@H](OC)[C@@H](O[C@H]%18[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]%19[C@@H](OC)[C@H](OC)[C@H](O[C@@H]%20[C@@H](OC)[C@H](OC)[C@H](O[C@@H]%21[C@@H](OC)[C@H](OC)[C@H]%22O[C@H]%21COC)O[C@H]%20COC)O[C@H]%19COC)O[C@@H]%18COC)O[C@@H]%17OC)[C@H](OC)[C@@H](OC)[C@@H]%16O[C@H]%23[C@@H](OC)[C@H](OC)[C@@H](O%22)[C@H](COC)O%23)C%15=O
