Perylene-Bridged Bis(b-cyclodextrin) | SBID = 2050 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 5 | ||
| 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: | C152H236N4O72 | ||
| M / g/mol: | 3271.48383999999 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: Perylene-Bridged Bis(b-cyclodextrin)
- Preferred Abbreviation: Perylene-Bridged Bis(b-cyclodextrin)
- IUPAC Name:
- CAS:
- CID: -881
- InChiKey: VSYWQLWBHBVSRU-UHFFFAOYSA-N
- InChi: InChI=1S/C152H236N4O72/c1-161-55-77-95-109(175-15)125(191-31)143(205-77)221-99-81(59-165-5)209-147(129(195-35)113(99)179-19)225-103-85(63-169-9)213-151(133(199-39)117(103)183-23)227-105-87(65-171-11)211-149(131(197-37)119(105)185-25)223-101-83(61-167-7)207-145(127(193-33)115(101)181-21)219-97-79(57-163-3)203-141(123(189-29)111(97)177-17)215-93-75(201-139(217-95)121(187-27)107(93)173-13)53-153-49-51-155-135(157)71-45-41-67-69-43-47-73-92-74(48-44-70(90(69)92)68-42-46-72(136(155)158)91(71)89(67)68)138(160)156(137(73)159)52-50-154-54-76-94-108(174-14)122(188-28)140(202-76)218-96-78(56-162-2)206-144(126(192-32)110(96)176-16)222-100-82(60-166-6)210-148(130(196-36)114(100)180-20)226-104-86(64-170-10)214-152(134(200-40)118(104)184-24)228-106-88(66-172-12)212-150(132(198-38)120(106)186-26)224-102-84(62-168-8)208-146(128(194-34)116(102)182-22)220-98-80(58-164-4)204-142(216-94)124(190-30)112(98)178-18/h41-48,75-88,93-134,139-154H,49-66H2,1-40H3
- CanoSmiles: COC[C@@H]1O[C@H]2O[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](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)CNCCN1C(=O)c2ccc5c6c2c(C1=O)ccc6c1c2c5ccc5c2c(cc1)C(=O)N(C5=O)CCNC[C@H]1O[C@@H]2O[C@@H]5[C@@H](COC)O[C@@H]([C@@H]([C@H]5OC)OC)O[C@H]5[C@H](COC)O[C@H]([C@H]([C@@H]5OC)OC)O[C@H]5[C@H](COC)O[C@H]([C@H]([C@@H]5OC)OC)O[C@H]5[C@@H](O[C@@H](O[C@H]6[C@@H](O[C@@H](O[C@@H]7[C@H](O[C@H](O[C@H]1[C@@H]([C@H]2OC)OC)[C@H](OC)[C@H]7OC)COC)[C@@H](OC)[C@@H]6OC)COC)[C@@H](OC)[C@@H]5OC)COC)[C@H](OC)[C@H]4OC)COC)[C@H](OC)[C@H]3OC)COC
- IsoSmiles: O=C(N(CCNC[C@@H]1O[C@@H](O[C@@H]2[C@@H](OC)[C@H](OC)[C@H](O[C@@H]3[C@@H](OC)[C@H](OC)[C@H](O[C@@H]4[C@@H](OC)[C@H](OC)[C@H]5O[C@H]4COC)O[C@H]3COC)O[C@H]2COC)[C@@H](OC)[C@H](OC)[C@H]1O[C@@H]6[C@H](OC)[C@@H](OC)[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](O5)[C@@H](COC)O8)[C@@H](COC)O7)[C@@H](COC)O6)C9=O)C%10=C(C9=CC=C%11C%12=CC=C(C(N(CCNC[C@H]%13O[C@H](O[C@H]%14[C@H](OC)[C@@H](OC)[C@@H](O[C@@H]%15[C@@H](OC)[C@H](OC)[C@H](O[C@@H]%16[C@@H](OC)[C@H](OC)[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]%19O[C@H]%18COC)O[C@H]%17COC)O[C@H]%16COC)O[C@H]%15COC)O[C@@H]%14COC)[C@H](OC)[C@@H](OC)[C@@H]%13O[C@@H]%20[C@H](OC)[C@@H](OC)[C@H](O%19)[C@@H](COC)O%20)C%21=O)=O)C%22=C%21C=CC%23=C%12%22)C%11=C%23C=C%10
