1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene

C40H42 — CID 162484585

About 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene

1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene (PubChem CID 162484585) has the molecular formula C40H42 and a molecular weight of 522.78 g/mol. Its IUPAC name is 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene.

Molecular Properties

• Compound Name: 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene
• PubChem CID: 162484585
• Molecular Formula: C40H42
• Molecular Weight: 522.78 g/mol
• Exact Mass: 522.33
• IUPAC Name: 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene
• SMILES: C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4C=CC(C(=C)C)=C4)cc3)CC2)cc1
• InChI: InChI=1S/C40H42/c1-5-31-13-15-33(16-14-31)27-34-17-19-36(20-18-34)40(30(4)11-12-32-9-7-6-8-10-32)37-23-21-35(22-24-37)39-26-25-38(28-39)29(2)3/h1,6-10,13-16,21-26,28,34,36,39-40H,2,4,11-12,17-20,27H2,3H3
• InChIKey: DAOXOXKSNMZRAG-UHFFFAOYSA-N
• XLogP: 10.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.78
LogP ≤ 5	10.15
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-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene?

The IUPAC name of 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene (CID 162484585) is 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene.

What is the SMILES notation for 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene?

The canonical SMILES for 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4C=CC(C(=C)C)=C4)cc3)CC2)cc1.

What is the InChIKey of 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene?

The InChIKey is DAOXOXKSNMZRAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42/c1-5-31-13-15-33(16-14-31)27-34-17-19-36(20-18-34)40(30(4)11-12-32-9-7-6-8-10-32)37-23-21-35(22-24-37)39-26-25-38(28-39)29(2)3/h1,6-10,13-16,21-26,28,34,36,39-40H,2,4,11-12,17-20,27H2,3H3.

What are the key properties of 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene?

1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene has a molecular weight of 522.78 g/mol, XLogP of 10.15, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethynyl-4-[[4-[2-methylidene-4-phenyl-1-[4-(3-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl)phenyl]butyl]cyclohexyl]methyl]benzene is sourced from PubChem (CID 162484585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).