6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene

C47H46 — CID 162484631

About 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene

6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene (PubChem CID 162484631) has the molecular formula C47H46 and a molecular weight of 610.89 g/mol. Its IUPAC name is 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene.

Molecular Properties

• Compound Name: 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene
• PubChem CID: 162484631
• Molecular Formula: C47H46
• Molecular Weight: 610.89 g/mol
• Exact Mass: 610.36
• IUPAC Name: 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene
• SMILES: C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1-c1ccc2c(c1)CC=C2
• InChI: InChI=1S/C47H46/c1-4-38-20-18-37(31-46(38)45-28-25-39-11-8-12-43(39)32-45)30-36-16-21-41(22-17-36)47(34(3)14-15-35-9-6-5-7-10-35)42-26-23-40(24-27-42)44-19-13-33(2)29-44/h1,5-11,13,18-20,23-29,31-33,36,41,47H,3,12,14-17,21-22,30H2,2H3
• InChIKey: CPBVJTFLTBRKTJ-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.89
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene?

The IUPAC name of 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene (CID 162484631) is 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene.

What is the SMILES notation for 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene?

The canonical SMILES for 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(C)C=C4)cc3)CC2)cc1-c1ccc2c(c1)CC=C2.

What is the InChIKey of 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene?

The InChIKey is CPBVJTFLTBRKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46/c1-4-38-20-18-37(31-46(38)45-28-25-39-11-8-12-43(39)32-45)30-36-16-21-41(22-17-36)47(34(3)14-15-35-9-6-5-7-10-35)42-26-23-40(24-27-42)44-19-13-33(2)29-44/h1,5-11,13,18-20,23-29,31-33,36,41,47H,3,12,14-17,21-22,30H2,2H3.

What are the key properties of 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene?

6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene has a molecular weight of 610.89 g/mol, XLogP of 11.82, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-indene is sourced from PubChem (CID 162484631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).