[(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;bis([(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

C176H137Cl5F6N10O22S9 — CID 172944128

About [(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;bis([(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

[(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;bis([(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 (PubChem CID 172944128) has the molecular formula C176H137Cl5F6N10O22S9 and a molecular weight of 3323.94 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;bis([(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.

Molecular Properties

• 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;bis([(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
• PubChem CID: 172944128
• Molecular Formula: C176H137Cl5F6N10O22S9
• Molecular Weight: 3323.94 g/mol
• Exact Mass: 3318.57
• 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;bis([(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
• 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)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)c3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21
• InChI: InChI=1S/C38H31ClN2O3S.C37H29ClN2O5S2.C37H29ClN2O4S2.2C32H24ClF3N2O5S2/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;2*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/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;2*3-15,18-19H,2,16-17H2,1H3/b40-34+;2*39-33+;2*37-27+
• InChIKey: DXRMIRJZNQGGJL-OTBYSRAXSA-N
• XLogP: 44.19
• TPSA: 422.79 Ų
• H-Bond Acceptors: 37
• Rotatable Bonds: 58
• Heavy Atoms: 228
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3323.94
LogP ≤ 5	44.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• 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'}

Frequently Asked Questions

What is the IUPAC name of [(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;bis([(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?

The IUPAC name of [(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;bis([(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 (CID 172944128) 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;bis([(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.

What is the SMILES notation for [(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;bis([(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?

The canonical SMILES for [(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;bis([(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 is 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)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)c3ccccc3)cc2c2cc(C(=O)c3ccccc3)ccc21.

What is the InChIKey of [(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;bis([(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?

The InChIKey is DXRMIRJZNQGGJL-OTBYSRAXSA-N. The full InChI is InChI=1S/C38H31ClN2O3S.C37H29ClN2O5S2.C37H29ClN2O4S2.2C32H24ClF3N2O5S2/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;2*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/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;2*3-15,18-19H,2,16-17H2,1H3/b40-34+;2*39-33+;2*37-27+.

What are the key properties of [(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;bis([(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?

[(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;bis([(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 has a molecular weight of 3323.94 g/mol, XLogP of 44.19, 58 rotatable bonds, 0 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for [(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;bis([(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 is sourced from PubChem (CID 172944128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).