C180H171ClF4N8O20S — CID 172918016
2-[8-[(E)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2-methylbenzoyl)benzo[a]carbazol-11-yl]ethyl acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]propylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-ylidene]amino] acetate;[(E)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-naphthalen-1-yl-1,3-dioxopropan-2-ylidene]amino] acetate (PubChem CID 172918016) has the molecular formula C180H171ClF4N8O20S and a molecular weight of 2909.90 g/mol. Its IUPAC name is 2-[8-[(E)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2-methylbenzoyl)benzo[a]carbazol-11-yl]ethyl acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]propylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-ylidene]amino] acetate;[(E)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-naphthalen-1-yl-1,3-dioxopropan-2-ylidene]amino] acetate.
| Compound Name | 2-[8-[(E)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2-methylbenzoyl)benzo[a]carbazol-11-yl]ethyl acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]propylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-ylidene]amino] acetate;[(E)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-naphthalen-1-yl-1,3-dioxopropan-2-ylidene]amino] acetate |
|---|---|
| PubChem CID | 172918016 |
| Molecular Formula | C180H171ClF4N8O20S |
| Molecular Weight | 2909.90 g/mol |
| Exact Mass | 2907.20 |
| IUPAC Name | 2-[8-[(E)-N-acetyloxy-C-[2-(2,2,3,3-tetrafluoropropoxy)phenyl]carbonimidoyl]-5-(2-methylbenzoyl)benzo[a]carbazol-11-yl]ethyl acetate;[(Z)-[3-(4-chlorophenyl)sulfanyl-1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]propylidene]amino] acetate;[(Z)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-(4-methoxyphenyl)-1,3-dioxopropan-2-ylidene]amino] acetate;[(E)-[1-[11-(2-ethylhexyl)-5-(2,4,6-trimethylbenzoyl)benzo[a]carbazol-8-yl]-3-naphthalen-1-yl-1,3-dioxopropan-2-ylidene]amino] acetate |
| SMILES | CC(=O)OCCn1c2ccc(/C(=N\OC(C)=O)c3ccccc3OCC(F)(F)C(F)F)cc2c2cc(C(=O)c3ccccc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(/C(CCSc3ccc(Cl)cc3)=N\OC(C)=O)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(C(=O)/C(=N\OC(C)=O)C(=O)c3ccc(OC)cc3)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.CCCCC(CC)Cn1c2ccc(C(=O)/C(=N\OC(C)=O)C(=O)c3cccc4ccccc34)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21 |
| InChI | InChI=1S/C49H46N2O5.C46H46N2O6.C45H47ClN2O3S.C40H32F4N2O6/c1-7-9-15-33(8-2)28-51-43-23-22-35(47(53)45(50-56-32(6)52)49(55)39-21-14-17-34-16-10-11-18-36(34)39)26-40(43)41-27-42(37-19-12-13-20-38(37)46(41)51)48(54)44-30(4)24-29(3)25-31(44)5;1-8-10-13-31(9-2)26-48-40-21-18-33(45(51)42(47-54-30(6)49)44(50)32-16-19-34(53-7)20-17-32)24-37(40)38-25-39(35-14-11-12-15-36(35)43(38)48)46(52)41-28(4)22-27(3)23-29(41)5;1-7-9-12-32(8-2)27-48-42-20-15-33(41(47-51-31(6)49)21-22-52-35-18-16-34(46)17-19-35)25-38(42)39-26-40(36-13-10-11-14-37(36)44(39)48)45(50)43-29(4)23-28(3)24-30(43)5;1-23-10-4-5-11-27(23)38(49)33-21-32-31-20-26(16-17-34(31)46(18-19-50-24(2)47)37(32)29-13-7-6-12-28(29)33)36(45-52-25(3)48)30-14-8-9-15-35(30)51-22-40(43,44)39(41)42/h10-14,16-27,33H,7-9,15,28H2,1-6H3;11-12,14-25,31H,8-10,13,26H2,1-7H3;10-11,13-20,23-26,32H,7-9,12,21-22,27H2,1-6H3;4-17,20-21,39H,18-19,22H2,1-3H3/b50-45+;47-42-;47-41-;45-36+ |
| InChIKey | YSOGUYUCGBVIHO-SLILQVOESA-N |
| XLogP | 42.84 |
| TPSA | 355.68 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 53 |
| Heavy Atoms | 214 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2909.90 |
| LogP ≤ 5 | 42.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|