(4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene

C32H34INO2S — CID 71513714

About (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene

(4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene (PubChem CID 71513714) has the molecular formula C32H34INO2S and a molecular weight of 623.60 g/mol. Its IUPAC name is (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene.

Molecular Properties

• Compound Name: (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
• PubChem CID: 71513714
• Molecular Formula: C32H34INO2S
• Molecular Weight: 623.60 g/mol
• Exact Mass: 623.14
• IUPAC Name: (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene
• SMILES: Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(-c4ccccc4)cc3)C3(CC=CCC(C)(C)C3)C2)cc1
• InChI: InChI=1S/C32H34INO2S/c1-24-11-17-28(18-12-24)37(35,36)34-21-29(32(23-34)20-8-7-19-31(2,3)22-32)30(33)27-15-13-26(14-16-27)25-9-5-4-6-10-25/h4-18H,19-23H2,1-3H3/b30-29+
• InChIKey: IZWAAGBBDDEFTR-QVIHXGFCSA-N
• XLogP: 8.27
• TPSA: 37.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.60
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?

The IUPAC name of (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene (CID 71513714) is (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene.

What is the SMILES notation for (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?

The canonical SMILES for (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene is Cc1ccc(S(=O)(=O)N2C/C(=C(\I)c3ccc(-c4ccccc4)cc3)C3(CC=CCC(C)(C)C3)C2)cc1.

What is the InChIKey of (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?

The InChIKey is IZWAAGBBDDEFTR-QVIHXGFCSA-N. The full InChI is InChI=1S/C32H34INO2S/c1-24-11-17-28(18-12-24)37(35,36)34-21-29(32(23-34)20-8-7-19-31(2,3)22-32)30(33)27-15-13-26(14-16-27)25-9-5-4-6-10-25/h4-18H,19-23H2,1-3H3/b30-29+.

What are the key properties of (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene?

(4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene has a molecular weight of 623.60 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[iodo-(4-phenylphenyl)methylidene]-7,7-dimethyl-2-(4-methylphenyl)sulfonyl-2-azaspiro[4.6]undec-9-ene is sourced from PubChem (CID 71513714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).