C206H161Cl6F6N11O24S11 — CID 172965020
[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfonate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-phenylmethoxyiminobutan-1-one;(2E)-1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-2-methoxyiminobutan-1-one (PubChem CID 172965020) has the molecular formula C206H161Cl6F6N11O24S11 and a molecular weight of 3854.05 g/mol. Its IUPAC name is [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfonate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-phenylmethoxyiminobutan-1-one;(2E)-1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-2-methoxyiminobutan-1-one.
| Compound Name | [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfonate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-phenylmethoxyiminobutan-1-one;(2E)-1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-2-methoxyiminobutan-1-one |
|---|---|
| PubChem CID | 172965020 |
| Molecular Formula | C206H161Cl6F6N11O24S11 |
| Molecular Weight | 3854.05 g/mol |
| Exact Mass | 3847.67 |
| IUPAC Name | [(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] benzenesulfonate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfinate;[(E)-[1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)-4-(4-chlorophenyl)sulfanyl-2-phenylmethoxyiminobutan-1-one;(2E)-1-[4-(4-benzoylphenyl)sulfanylphenyl]-4-(4-chlorophenyl)sulfanyl-2-methoxyiminobutan-1-one |
| SMILES | CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OCc3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)c3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21.CO/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc(Sc2ccc(C(=O)c3ccccc3)cc2)cc1 |
| InChI | InChI=1S/C38H31ClN2O3S.C37H29ClN2O5S2.C37H29ClN2O4S2.C32H24ClF3N2O5S2.C32H24ClF3N2O4S2.C30H24ClNO3S2/c1-2-41-35-19-13-28(37(42)27-11-7-4-8-12-27)23-32(35)33-24-29(14-20-36(33)41)38(43)34(40-44-25-26-9-5-3-6-10-26)21-22-45-31-17-15-30(39)16-18-31;1-2-40-34-19-13-26(36(41)25-9-5-3-6-10-25)23-31(34)32-24-27(14-20-35(32)40)37(42)33(21-22-46-29-17-15-28(38)16-18-29)39-45-47(43,44)30-11-7-4-8-12-30;1-2-40-34-19-13-26(36(41)25-9-5-3-6-10-25)23-31(34)32-24-27(14-20-35(32)40)37(42)33(21-22-45-29-17-15-28(38)16-18-29)39-44-46(43)30-11-7-4-8-12-30;1-2-38-28-14-8-21(30(39)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)38)31(40)27(37-43-45(41,42)32(34,35)36)16-17-44-24-12-10-23(33)11-13-24;1-2-38-28-14-8-21(30(39)20-6-4-3-5-7-20)18-25(28)26-19-22(9-15-29(26)38)31(40)27(37-42-44(41)32(34,35)36)16-17-43-24-12-10-23(33)11-13-24;1-35-32-28(19-20-36-25-17-11-24(31)12-18-25)30(34)23-9-15-27(16-10-23)37-26-13-7-22(8-14-26)29(33)21-5-3-2-4-6-21/h3-20,23-24H,2,21-22,25H2,1H3;3-20,23-24H,2,21-22H2,1H3;3-20,23-24H,2,21-22H2,1H3;3-15,18-19H,2,16-17H2,1H3;3-15,18-19H,2,16-17H2,1H3;2-18H,19-20H2,1H3/b40-34+;2*39-33+;2*37-27+;32-28+ |
| InChIKey | IZBFUGFVKGVROS-AEVAPLKCSA-N |
| XLogP | 52.62 |
| TPSA | 461.45 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 42 |
| Rotatable Bonds | 69 |
| Heavy Atoms | 264 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3854.05 |
| LogP ≤ 5 | 52.62 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 42 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'} |
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