1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene

C45H52 — CID 162484990

About 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene

1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene (PubChem CID 162484990) has the molecular formula C45H52 and a molecular weight of 592.91 g/mol. Its IUPAC name is 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene.

Molecular Properties

• Compound Name: 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
• PubChem CID: 162484990
• Molecular Formula: C45H52
• Molecular Weight: 592.91 g/mol
• Exact Mass: 592.41
• IUPAC Name: 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
• SMILES: C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(CCC5CCCCC5)C=C4)cc3)CC2)cc1
• InChI: InChI=1S/C45H52/c1-3-35-16-19-38(20-17-35)32-39-22-25-42(26-23-39)45(34(2)14-15-36-10-6-4-7-11-36)43-30-28-41(29-31-43)44-27-24-40(33-44)21-18-37-12-8-5-9-13-37/h1,4,6-7,10-11,16-17,19-20,24,27-31,33,37,39-40,42,45H,2,5,8-9,12-15,18,21-23,25-26,32H2
• InChIKey: OBFLSLBXIZBSLN-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 0.00 Ų
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.91
LogP ≤ 5	11.92
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 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?

The IUPAC name of 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene (CID 162484990) is 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene.

What is the SMILES notation for 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?

The canonical SMILES for 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(CCC5CCCCC5)C=C4)cc3)CC2)cc1.

What is the InChIKey of 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?

The InChIKey is OBFLSLBXIZBSLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52/c1-3-35-16-19-38(20-17-35)32-39-22-25-42(26-23-39)45(34(2)14-15-36-10-6-4-7-11-36)43-30-28-41(29-31-43)44-27-24-40(33-44)21-18-37-12-8-5-9-13-37/h1,4,6-7,10-11,16-17,19-20,24,27-31,33,37,39-40,42,45H,2,5,8-9,12-15,18,21-23,25-26,32H2.

What are the key properties of 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?

1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene has a molecular weight of 592.91 g/mol, XLogP of 11.92, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene is sourced from PubChem (CID 162484990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).