[(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate

C35H25F5N2O5S — CID 172955004

About [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate

[(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate (PubChem CID 172955004) has the molecular formula C35H25F5N2O5S and a molecular weight of 680.65 g/mol. Its IUPAC name is [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate.

Molecular Properties

• Compound Name: [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
• PubChem CID: 172955004
• Molecular Formula: C35H25F5N2O5S
• Molecular Weight: 680.65 g/mol
• Exact Mass: 680.14
• IUPAC Name: [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate
• SMILES: CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=C1CCCC1)/C(=N/OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)O3
• InChI: InChI=1S/C35H25F5N2O5S/c1-3-42-23-14-12-19(32(43)20-11-7-4-8-17(20)2)16-22(23)26-24(42)15-13-21-25(18-9-5-6-10-18)35(46-33(21)26)41-47-48(44,45)34-30(39)28(37)27(36)29(38)31(34)40/h4,7-8,11-16H,3,5-6,9-10H2,1-2H3/b41-35-
• InChIKey: ABAKFIQGKWOYEW-LCNSVZBRSA-N
• XLogP: 8.49
• TPSA: 86.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.65
LogP ≤ 5	8.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

The IUPAC name of [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate (CID 172955004) is [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate.

What is the SMILES notation for [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

The canonical SMILES for [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate is CCn1c2ccc(C(=O)c3ccccc3C)cc2c2c3c(ccc21)C(=C1CCCC1)/C(=N/OS(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)O3.

What is the InChIKey of [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

The InChIKey is ABAKFIQGKWOYEW-LCNSVZBRSA-N. The full InChI is InChI=1S/C35H25F5N2O5S/c1-3-42-23-14-12-19(32(43)20-11-7-4-8-17(20)2)16-22(23)26-24(42)15-13-21-25(18-9-5-6-10-18)35(46-33(21)26)41-47-48(44,45)34-30(39)28(37)27(36)29(38)31(34)40/h4,7-8,11-16H,3,5-6,9-10H2,1-2H3/b41-35-.

What are the key properties of [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate?

[(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate has a molecular weight of 680.65 g/mol, XLogP of 8.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[3-cyclopentylidene-6-ethyl-9-(2-methylbenzoyl)furo[3,2-c]carbazol-2-ylidene]amino] 2,3,4,5,6-pentafluorobenzenesulfonate is sourced from PubChem (CID 172955004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).