Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate) | SBID = 742 | Compound | Custom Molecule
Structure
Molecular Properties
| Interactions: | 7 | ||
| PubChem TPSA/Å2: | |||
| Ertl TPSA/Å2: | |||
| Hydrophilicity (PubChem XLogP): | |||
| Hydrophilicity (Cheng XLogP3): | |||
| Charge: | -2.0 | ||
| Number of H-Bond Donors: | 0.0 | ||
| Number of H-Bond Acceptors: | 20.0 | ||
| Number of Stereogenic Bonds (E/Z): | |||
| Number of Stereogenic Atoms (R/S): | |||
| 3D Volume/Å3: | |||
| Sum Formula: | Li2C54H58N2O20P4-- | ||
| M / g/mol: | 1178.934764 | ||
| Complexity: | |||
| Number of Conformers: |
Identifiers
- Tags: aromatic, macrocycle, anion, typical host, charged
- Name: Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate)
- Preferred Abbreviation: Tetramethyl((2,2,10,10-tetramethyl-65,145-dinitro-4,8,12,16-tetraoxa-1,3,9,11(1,4),6,14(1,3)-hexabenzenacyclohexadecaphane-13,33,92,113-tetrayl)tetrakis(methylene))tetrakis(phosphonate)
- IUPAC Name:
- CAS:
- CID: -213
- InChiKey: RLWSPQKHOVJQDK-UHFFFAOYSA-J
- InChi: InChI=1S/C54H62N2O20P4/c1-53(2)43-9-13-49(39(23-43)31-77(61,62)69-5)73-27-35-17-37(21-47(19-35)55(57)58)29-75-51-15-11-45(25-41(51)33-79(65,66)71-7)54(3,4)46-12-16-52(42(26-46)34-80(67,68)72-8)76-30-38-18-36(20-48(22-38)56(59)60)28-74-50-14-10-44(53)24-40(50)32-78(63,64)70-6/h9-26H,27-34H2,1-8H3,(H,61,62)(H,63,64)(H,65,66)(H,67,68)/p-4
- CanoSmiles: COP(=O)(Cc1cc2ccc1OCc1cc(COc3ccc(cc3CP(=O)(OC)[O-])C(C)(C)c3ccc(OCc4cc(COc5ccc(C2(C)C)cc5CP(=O)(OC)[O-])cc(c4)[N+](=O)[O-])c(c3)CP(=O)(OC)[O-])cc(c1)[N+](=O)[O-])[O-]
- IsoSmiles: CC(C1=CC=C(OCC2=CC([N+]([O-])=O)=CC(COC3=C(CP([O-])(OC)=O)C=C(C(C)(C)C4=CC=C(OC5)C(CP([O-])(OC)=O)=C4)C=C3)=C2)C(CP([O-])(OC)=O)=C1)(C)C6=CC(CP([O-])(OC)=O)=C(OCC7=CC5=CC([N+]([O-])=O)=C7)C=C6
