C223H202Cl6F3N12O25PS8 — CID 172963483
(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-hexoxyiminobutan-1-one;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] diethyl phosphate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] phenylsulfanylformate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-phenylmethoxyiminobutan-1-one (PubChem CID 172963483) has the molecular formula C223H202Cl6F3N12O25PS8 and a molecular weight of 4007.35 g/mol. Its IUPAC name is (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-hexoxyiminobutan-1-one;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] diethyl phosphate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] phenylsulfanylformate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-phenylmethoxyiminobutan-1-one.
| Compound Name | (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-hexoxyiminobutan-1-one;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] diethyl phosphate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] phenylsulfanylformate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-phenylmethoxyiminobutan-1-one |
|---|---|
| PubChem CID | 172963483 |
| Molecular Formula | C223H202Cl6F3N12O25PS8 |
| Molecular Weight | 4007.35 g/mol |
| Exact Mass | 4001.05 |
| IUPAC Name | (2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-hexoxyiminobutan-1-one;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] diethyl phosphate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] hexanoate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] phenylsulfanylformate;[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] trifluoromethanesulfonate;(2E)-4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-2-phenylmethoxyiminobutan-1-one |
| SMILES | CCCCCC(=O)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCCCCCO/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCOP(=O)(OCC)O/N=C(\CCSc1ccc(Cl)cc1)C(=O)c1ccc2c(c1)c1cc(C(=O)c3ccccc3C)ccc1n2CC.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OC(=O)Sc3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OCc3ccccc3)cc2c2cc(C(=O)c3ccccc3C)ccc21.CCn1c2ccc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)C(F)(F)F)cc2c2cc(C(=O)c3ccccc3C)ccc21 |
| InChI | InChI=1S/C39H31ClN2O4S2.C39H33ClN2O3S.C38H37ClN2O4S.C38H39ClN2O3S.C36H36ClN2O6PS.C33H26ClF3N2O5S2/c1-3-42-35-19-13-26(37(43)31-12-8-7-9-25(31)2)23-32(35)33-24-27(14-20-36(33)42)38(44)34(21-22-47-29-17-15-28(40)16-18-29)41-46-39(45)48-30-10-5-4-6-11-30;1-3-42-36-19-13-28(38(43)32-12-8-7-9-26(32)2)23-33(36)34-24-29(14-20-37(34)42)39(44)35(41-45-25-27-10-5-4-6-11-27)21-22-46-31-17-15-30(40)16-18-31;1-4-6-7-12-36(42)45-40-33(21-22-46-29-17-15-28(39)16-18-29)38(44)27-14-20-35-32(24-27)31-23-26(13-19-34(31)41(35)5-2)37(43)30-11-9-8-10-25(30)3;1-4-6-7-10-22-44-40-34(21-23-45-30-17-15-29(39)16-18-30)38(43)28-14-20-36-33(25-28)32-24-27(13-19-35(32)41(36)5-2)37(42)31-12-9-8-11-26(31)3;1-5-39-33-18-12-25(35(40)29-11-9-8-10-24(29)4)22-30(33)31-23-26(13-19-34(31)39)36(41)32(38-45-46(42,43-6-2)44-7-3)20-21-47-28-16-14-27(37)15-17-28;1-3-39-29-14-8-21(31(40)25-7-5-4-6-20(25)2)18-26(29)27-19-22(9-15-30(27)39)32(41)28(38-44-46(42,43)33(35,36)37)16-17-45-24-12-10-23(34)11-13-24/h4-20,23-24H,3,21-22H2,1-2H3;4-20,23-24H,3,21-22,25H2,1-2H3;8-11,13-20,23-24H,4-7,12,21-22H2,1-3H3;8-9,11-20,24-25H,4-7,10,21-23H2,1-3H3;8-19,22-23H,5-7,20-21H2,1-4H3;4-15,18-19H,3,16-17H2,1-2H3/b41-34+;41-35+;40-33+;40-34+;38-32+;38-28+ |
| InChIKey | XTMKMJVTTVMYML-MAGGUZQGSA-N |
| XLogP | 59.30 |
| TPSA | 467.77 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 44 |
| Rotatable Bonds | 78 |
| Heavy Atoms | 278 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 4007.35 |
| LogP ≤ 5 | 59.30 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 44 |
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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'} |
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