[[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

C31H21F9INO4S — CID 155660574

About [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

[[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (PubChem CID 155660574) has the molecular formula C31H21F9INO4S and a molecular weight of 801.47 g/mol. Its IUPAC name is [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

Molecular Properties

• Compound Name: [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• PubChem CID: 155660574
• Molecular Formula: C31H21F9INO4S
• Molecular Weight: 801.47 g/mol
• Exact Mass: 801.01
• IUPAC Name: [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
• SMILES: CCn1c2ccccc2c2cc(C(=O)c3ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc3)ccc21
• InChI: InChI=1S/C31H21F9INO4S/c1-2-42-25-11-7-6-10-23(25)24-18-20(14-17-26(24)42)27(43)19-12-15-22(16-13-19)41(21-8-4-3-5-9-21)46-47(44,45)31(39,40)29(34,35)28(32,33)30(36,37)38/h3-18H,2H2,1H3
• InChIKey: BVDVMPPZKVGCKP-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 65.37 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.47
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The IUPAC name of [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate (CID 155660574) is [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate.

What is the SMILES notation for [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The canonical SMILES for [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is CCn1c2ccccc2c2cc(C(=O)c3ccc(I(OS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c4ccccc4)cc3)ccc21.

What is the InChIKey of [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

The InChIKey is BVDVMPPZKVGCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21F9INO4S/c1-2-42-25-11-7-6-10-23(25)24-18-20(14-17-26(24)42)27(43)19-12-15-22(16-13-19)41(21-8-4-3-5-9-21)46-47(44,45)31(39,40)29(34,35)28(32,33)30(36,37)38/h3-18H,2H2,1H3.

What are the key properties of [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate?

[[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate has a molecular weight of 801.47 g/mol, XLogP of 9.28, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [[4-(9-ethylcarbazole-3-carbonyl)phenyl]-phenyl-λ3-iodanyl] 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate is sourced from PubChem (CID 155660574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).