Dodecakis(4-methoxybenzyl)bambus[6]uril | SBID = 1785 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 1 | ||
| 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: | C126H132N24O24 | ||
| M / g/mol: | 2366.54 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags:
- Name: Dodecakis(4-methoxybenzyl)bambus[6]uril
- Preferred Abbreviation: (PMB)BU[6]
- IUPAC Name:
- CAS:
- CID: -717
- InChiKey: RTBWLLFZQHSEKQ-UHFFFAOYSA-N
- InChi: InChI=1S/C126H132N24O24/c1-163-91-37-13-79(14-38-91)61-127-103-104(128(115(127)151)62-80-15-39-92(164-2)40-16-80)140-74-142-107-108(132(66-84-23-47-96(168-6)48-24-84)117(153)131(107)65-83-21-45-95(167-5)46-22-83)144(123(142)159)76-146-111-112(136(70-88-31-55-100(172-10)56-32-88)119(155)135(111)69-87-29-53-99(171-9)54-30-87)148(125(146)161)78-150-114-113(137(71-89-33-57-101(173-11)58-34-89)120(156)138(114)72-90-35-59-102(174-12)60-36-90)149(126(150)162)77-147-110-109(133(67-85-25-49-97(169-7)50-26-85)118(154)134(110)68-86-27-51-98(170-8)52-28-86)145(124(147)160)75-143-106-105(141(122(143)158)73-139(103)121(140)157)129(63-81-17-41-93(165-3)42-18-81)116(152)130(106)64-82-19-43-94(166-4)44-20-82/h13-60,103-114H,61-78H2,1-12H3
- CanoSmiles: COc1ccc(cc1)CN1C2C(N(C1=O)Cc1ccc(cc1)OC)N1C(=O)N2CN2C(=O)N(C3C2N(Cc2ccc(cc2)OC)C(=O)N3Cc2ccc(cc2)OC)CN2C(=O)N(C3C2N(Cc2ccc(cc2)OC)C(=O)N3Cc2ccc(cc2)OC)CN2C(=O)N(CN3C(=O)N(CN4C(=O)N(C1)C1C4N(C(=O)N1Cc1ccc(cc1)OC)Cc1ccc(cc1)OC)C1C3N(C(=O)N1Cc1ccc(cc1)OC)Cc1ccc(cc1)OC)C1C2N(Cc2ccc(cc2)OC)C(=O)N1Cc1ccc(cc1)OC
- IsoSmiles: O=C1N(CC2=CC=C(OC)C=C2)C3C(N4C(N3CN(C(N5CN(C(N6CN(C(N7CN(C(N8CN(C(N9C4)=O)C(C9N%10CC%11=CC=C(OC)C=C%11)N(CC%12=CC=C(OC)C=C%12)C%10=O)=O)C(C8N%13CC%14=CC=C(OC)C=C%14)N(CC%15=CC=C(OC)C=C%15)C%13=O)=O)C(C7N%16CC%17=CC=C(OC)C=C%17)N(CC%18=CC=C(OC)C=C%18)C%16=O)=O)C(C6N%19CC%20=CC=C(OC)C=C%20)N(CC%21=CC=C(OC)C=C%21)C%19=O)=O)C(C5N%22CC%23=CC=C(OC)C=C%23)N(CC%24=CC=C(OC)C=C%24)C%22=O)=O)N1CC%25=CC=C(OC)C=C%25
