C174H196N8O12 — CID 172960598
[(Z)-[(4-tert-butylphenyl)-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexylidene]amino] acetate (PubChem CID 172960598) has the molecular formula C174H196N8O12 and a molecular weight of 2591.53 g/mol. Its IUPAC name is [(Z)-[(4-tert-butylphenyl)-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexylidene]amino] acetate.
| Compound Name | [(Z)-[(4-tert-butylphenyl)-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexylidene]amino] acetate |
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| PubChem CID | 172960598 |
| Molecular Formula | C174H196N8O12 |
| Molecular Weight | 2591.53 g/mol |
| Exact Mass | 2589.50 |
| IUPAC Name | [(Z)-[(4-tert-butylphenyl)-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]methylidene]amino] acetate;[(E)-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]ethylideneamino] acetate;[(E)-[[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-(2-methylphenyl)methylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3,5,5-trimethylhexylidene]amino] acetate |
| SMILES | CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccc(C(C)(C)C)cc3)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(=N\OC(C)=O)c3ccccc3C)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(C)=N/OC(C)=O)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(CC(C)CC(C)(C)C)=N\OC(C)=O)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21 |
| InChI | InChI=1S/C47H52N2O3.C45H56N2O3.C44H46N2O3.C38H42N2O3/c1-10-12-15-33(11-2)28-49-42-23-20-35(44(48-52-32(6)50)34-18-21-36(22-19-34)47(7,8)9)26-39(42)40-27-41(37-16-13-14-17-38(37)45(40)49)46(51)43-30(4)24-29(3)25-31(43)5;1-11-13-16-33(12-2)27-47-41-20-19-34(40(46-50-32(7)48)23-29(4)26-45(8,9)10)24-37(41)38-25-39(35-17-14-15-18-36(35)43(38)47)44(49)42-30(5)21-28(3)22-31(42)6;1-8-10-16-32(9-2)26-46-40-21-20-33(42(45-49-31(7)47)34-17-12-11-15-28(34)4)24-37(40)38-25-39(35-18-13-14-19-36(35)43(38)46)44(48)41-29(5)22-27(3)23-30(41)6;1-8-10-13-28(9-2)22-40-35-17-16-29(26(6)39-43-27(7)41)20-32(35)33-21-34(30-14-11-12-15-31(30)37(33)40)38(42)36-24(4)18-23(3)19-25(36)5/h13-14,16-27,33H,10-12,15,28H2,1-9H3;14-15,17-22,24-25,29,33H,11-13,16,23,26-27H2,1-10H3;11-15,17-25,32H,8-10,16,26H2,1-7H3;11-12,14-21,28H,8-10,13,22H2,1-7H3/b48-44-;46-40-;45-42+;39-26+ |
| InChIKey | PVXCNCXFKKEYOH-VTNCMWRXSA-N |
| XLogP | 44.54 |
| TPSA | 242.64 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 45 |
| Heavy Atoms | 194 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2591.53 |
| LogP ≤ 5 | 44.54 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 20 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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