[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C36H28ClF9N2O5S2 — CID 88578338

About [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 88578338) has the molecular formula C36H28ClF9N2O5S2 and a molecular weight of 839.20 g/mol. Its IUPAC name is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 88578338
• Molecular Formula: C36H28ClF9N2O5S2
• Molecular Weight: 839.20 g/mol
• Exact Mass: 838.10
• IUPAC Name: [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CCn1c2ccc(C(=O)C3=C(C)CCC=C3)cc2c2cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc21
• InChI: InChI=1S/C36H28ClF9N2O5S2/c1-3-48-29-14-8-21(31(49)25-7-5-4-6-20(25)2)18-26(29)27-19-22(9-15-30(27)48)32(50)28(16-17-54-24-12-10-23(37)11-13-24)47-53-55(51,52)36(45,46)34(40,41)33(38,39)35(42,43)44/h5,7-15,18-19H,3-4,6,16-17H2,1-2H3/b47-28+
• InChIKey: WUSSNPTYJAPIOJ-DIPIWMKSSA-N
• XLogP: 10.81
• TPSA: 94.80 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.20
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 88578338) is [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCn1c2ccc(C(=O)C3=C(C)CCC=C3)cc2c2cc(C(=O)/C(CCSc3ccc(Cl)cc3)=N/OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)ccc21.

What is the InChIKey of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is WUSSNPTYJAPIOJ-DIPIWMKSSA-N. The full InChI is InChI=1S/C36H28ClF9N2O5S2/c1-3-48-29-14-8-21(31(49)25-7-5-4-6-20(25)2)18-26(29)27-19-22(9-15-30(27)48)32(50)28(16-17-54-24-12-10-23(37)11-13-24)47-53-55(51,52)36(45,46)34(40,41)33(38,39)35(42,43)44/h5,7-15,18-19H,3-4,6,16-17H2,1-2H3/b47-28+.

What are the key properties of [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 839.20 g/mol, XLogP of 10.81, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(E)-[4-(4-chlorophenyl)sulfanyl-1-[9-ethyl-6-(2-methylcyclohexa-1,5-diene-1-carbonyl)carbazol-3-yl]-1-oxobutan-2-ylidene]amino] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 88578338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).