C158H124N12O36 — CID 161036777
bis([4-[3-[4-[2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[3-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate (PubChem CID 161036777) has the molecular formula C158H124N12O36 and a molecular weight of 2766.78 g/mol. Its IUPAC name is bis([4-[3-[4-[2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[3-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate.
| Compound Name | bis([4-[3-[4-[2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[3-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate |
|---|---|
| PubChem CID | 161036777 |
| Molecular Formula | C158H124N12O36 |
| Molecular Weight | 2766.78 g/mol |
| Exact Mass | 2764.82 |
| IUPAC Name | bis([4-[3-[4-[2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(3,4-dimethyl-2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate);[4-[3-[4-[2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carbonyl]oxyphenyl]-1-adamantyl]phenyl] 2-[(2,5-dioxopyrrol-1-yl)methyl]-1,3-dioxoisoindole-5-carboxylate |
| SMILES | CC1=C(C)C(=O)N(CN2C(=O)c3ccc(C(=O)Oc4ccc(C56CC7CC(C5)CC(c5ccc(OC(=O)c8ccc9c(c8)C(=O)N(CN8C(=O)C(C)=C(C)C8=O)C9=O)cc5)(C7)C6)cc4)cc3C2=O)C1=O.CC1=C(C)C(=O)N(CN2C(=O)c3ccc(C(=O)Oc4ccc(C56CC7CC(C5)CC(c5ccc(OC(=O)c8ccc9c(c8)C(=O)N(CN8C(=O)C(C)=C(C)C8=O)C9=O)cc5)(C7)C6)cc4)cc3C2=O)C1=O.O=C(Oc1ccc(C23CC4CC(C2)CC(c2ccc(OC(=O)c5ccc6c(c5)C(=O)N(CN5C(=O)C=CC5=O)C6=O)cc2)(C4)C3)cc1)c1ccc2c(c1)C(=O)N(CN1C(=O)C=CC1=O)C2=O |
| InChI | InChI=1S/2C54H44N4O12.C50H36N4O12/c2*1-27-28(2)44(60)55(43(27)59)25-57-47(63)39-15-5-33(18-41(39)49(57)65)51(67)69-37-11-7-35(8-12-37)53-20-31-17-32(21-53)23-54(22-31,24-53)36-9-13-38(14-10-36)70-52(68)34-6-16-40-42(19-34)50(66)58(48(40)64)26-56-45(61)29(3)30(4)46(56)62;55-39-13-14-40(56)51(39)25-53-43(59)35-11-1-29(18-37(35)45(53)61)47(63)65-33-7-3-31(4-8-33)49-20-27-17-28(21-49)23-50(22-27,24-49)32-5-9-34(10-6-32)66-48(64)30-2-12-36-38(19-30)46(62)54(44(36)60)26-52-41(57)15-16-42(52)58/h2*5-16,18-19,31-32H,17,20-26H2,1-4H3;1-16,18-19,27-28H,17,20-26H2 |
| InChIKey | UAIVQNIHAOUWEO-UHFFFAOYSA-N |
| XLogP | 17.74 |
| TPSA | 606.36 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 30 |
| Heavy Atoms | 206 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2766.78 |
| LogP ≤ 5 | 17.74 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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