[7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C37H24F9NO3S — CID 145370405

About [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 145370405) has the molecular formula C37H24F9NO3S and a molecular weight of 733.65 g/mol. Its IUPAC name is [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 145370405
• Molecular Formula: C37H24F9NO3S
• Molecular Weight: 733.65 g/mol
• Exact Mass: 733.13
• IUPAC Name: [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CC1(C)c2ccccc2-c2c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c21
• InChI: InChI=1S/C37H24F9NO3S/c1-33(2)26-14-8-6-12-24(26)30-27(33)20-29(50-51(48,49)37(45,46)35(40,41)34(38,39)36(42,43)44)31-25-13-7-9-15-28(25)47(32(30)31)23-18-16-22(17-19-23)21-10-4-3-5-11-21/h3-20H,1-2H3
• InChIKey: QWUWOERWRVDSGG-UHFFFAOYSA-N
• XLogP: 10.89
• TPSA: 48.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.65
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 145370405) is [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CC1(C)c2ccccc2-c2c1cc(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1c3ccccc3n(-c3ccc(-c4ccccc4)cc3)c21.

What is the InChIKey of [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is QWUWOERWRVDSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24F9NO3S/c1-33(2)26-14-8-6-12-24(26)30-27(33)20-29(50-51(48,49)37(45,46)35(40,41)34(38,39)36(42,43)44)31-25-13-7-9-15-28(25)47(32(30)31)23-18-16-22(17-19-23)21-10-4-3-5-11-21/h3-20H,1-2H3.

What are the key properties of [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 733.65 g/mol, XLogP of 10.89, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [7,7-dimethyl-12-(4-phenylphenyl)indeno[1,2-a]carbazol-5-yl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 145370405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).