1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene

C40H42 — CID 162484756

IUPAC1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(-c4ccc(CC)cc4)cc3)CC2)cc1
InChIInChI=1S/C40H42/c1-4-31-13-15-34(16-14-31)29-35-19-23-38(24-20-35)40(30(3)11-12-33-9-7-6-8-10-33)39-27-25-37(26-28-39)36-21-17-32(5-2)18-22-36/h1,6-10,13-18,21-22,25-28,35,38,40H,3,5,11-12,19-20,23-24,29H2,2H3
InChIKeyXPOOVEGESBVXIZ-UHFFFAOYSA-N
MW522.78 g/mol
LogP10.22
Rot. Bonds10

About 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene

1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene (PubChem CID 162484756) has the molecular formula C40H42 and a molecular weight of 522.78 g/mol. Its IUPAC name is 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
PubChem CID162484756
Molecular FormulaC40H42
Molecular Weight522.78 g/mol
Exact Mass522.33
IUPAC Name1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(-c4ccc(CC)cc4)cc3)CC2)cc1
InChIInChI=1S/C40H42/c1-4-31-13-15-34(16-14-31)29-35-19-23-38(24-20-35)40(30(3)11-12-33-9-7-6-8-10-33)39-27-25-37(26-28-39)36-21-17-32(5-2)18-22-36/h1,6-10,13-18,21-22,25-28,35,38,40H,3,5,11-12,19-20,23-24,29H2,2H3
InChIKeyXPOOVEGESBVXIZ-UHFFFAOYSA-N
XLogP10.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.78
LogP ≤ 510.22
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
The IUPAC name of 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene (CID 162484756) is 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene.
What is the SMILES notation for 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
The canonical SMILES for 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(-c4ccc(CC)cc4)cc3)CC2)cc1.
What is the InChIKey of 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
The InChIKey is XPOOVEGESBVXIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42/c1-4-31-13-15-34(16-14-31)29-35-19-23-38(24-20-35)40(30(3)11-12-33-9-7-6-8-10-33)39-27-25-37(26-28-39)36-21-17-32(5-2)18-22-36/h1,6-10,13-18,21-22,25-28,35,38,40H,3,5,11-12,19-20,23-24,29H2,2H3.
What are the key properties of 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene has a molecular weight of 522.78 g/mol, XLogP of 10.22, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene is sourced from PubChem (CID 162484756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).