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

C39H42 — CID 162485103

IUPAC1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(CC)C=C4)cc3)CC2)cc1
InChIInChI=1S/C39H42/c1-4-30-13-15-33(16-14-30)27-34-18-20-36(21-19-34)39(29(3)11-12-32-9-7-6-8-10-32)37-25-23-35(24-26-37)38-22-17-31(5-2)28-38/h1,6-10,13-17,22-26,28,31,34,36,39H,3,5,11-12,18-21,27H2,2H3
InChIKeyMCXSCHLCNYOXPD-UHFFFAOYSA-N
MW510.77 g/mol
LogP9.97
Rot. Bonds10

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

1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene (PubChem CID 162485103) has the molecular formula C39H42 and a molecular weight of 510.77 g/mol. Its IUPAC name is 1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene.

Molecular Properties

Compound Name1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
PubChem CID162485103
Molecular FormulaC39H42
Molecular Weight510.77 g/mol
Exact Mass510.33
IUPAC Name1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(C4=CC(CC)C=C4)cc3)CC2)cc1
InChIInChI=1S/C39H42/c1-4-30-13-15-33(16-14-30)27-34-18-20-36(21-19-34)39(29(3)11-12-32-9-7-6-8-10-32)37-25-23-35(24-26-37)38-22-17-31(5-2)28-38/h1,6-10,13-17,22-26,28,31,34,36,39H,3,5,11-12,18-21,27H2,2H3
InChIKeyMCXSCHLCNYOXPD-UHFFFAOYSA-N
XLogP9.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.77
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
CID 162484990
1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
CID 162484756
1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
CID 162485150
4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid
CID 166856963
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
2-(3,3-dimethylcyclobutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
CID 162484988
2-(3,3-dimethylbutyl)-1-ethynyl-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
CID 162485030
1-ethynyl-2-(3-methylcyclopenta-1,3-dien-1-yl)-4-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]benzene
CID 162484865
5-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]-1H-pyrazole
CID 162484595
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
1-[2-[2-ethynyl-5-[[4-[1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-2-methylidene-4-phenylbutyl]cyclohexyl]methyl]phenyl]ethyl]cyclohexan-1-ol
CID 162484979
1-[4-[[4-ethynyl-3-(4-methylidenecycloheptyl)phenyl]methyl]cyclohexyl]-1-[4-(3-methylcyclopenta-1,4-dien-1-yl)phenyl]-4-phenylbutan-2-one
CID 162484832

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?
The IUPAC name of 1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene (CID 162485103) is 1-(3-ethylcyclopenta-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-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?
The canonical SMILES for 1-(3-ethylcyclopenta-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(CC)C=C4)cc3)CC2)cc1.
What is the InChIKey of 1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?
The InChIKey is MCXSCHLCNYOXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42/c1-4-30-13-15-33(16-14-30)27-34-18-20-36(21-19-34)39(29(3)11-12-32-9-7-6-8-10-32)37-25-23-35(24-26-37)38-22-17-31(5-2)28-38/h1,6-10,13-17,22-26,28,31,34,36,39H,3,5,11-12,18-21,27H2,2H3.
What are the key properties of 1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene?
1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene has a molecular weight of 510.77 g/mol, XLogP of 9.97, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene is sourced from PubChem (CID 162485103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).