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

C40H42 — CID 162485150

IUPAC1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(-c4ccccc4CC)cc3)CC2)cc1
InChIInChI=1S/C40H42/c1-4-31-17-19-33(20-18-31)29-34-21-23-37(24-22-34)40(30(3)15-16-32-11-7-6-8-12-32)38-27-25-36(26-28-38)39-14-10-9-13-35(39)5-2/h1,6-14,17-20,25-28,34,37,40H,3,5,15-16,21-24,29H2,2H3
InChIKeyARLRJVBCHZNBPC-UHFFFAOYSA-N
MW522.78 g/mol
LogP10.22
Rot. Bonds10

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

1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene (PubChem CID 162485150) has the molecular formula C40H42 and a molecular weight of 522.78 g/mol. Its IUPAC name is 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene.

Molecular Properties

Compound Name1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
PubChem CID162485150
Molecular FormulaC40H42
Molecular Weight522.78 g/mol
Exact Mass522.33
IUPAC Name1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
SMILESC#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(-c4ccccc4CC)cc3)CC2)cc1
InChIInChI=1S/C40H42/c1-4-31-17-19-33(20-18-31)29-34-21-23-37(24-22-34)40(30(3)15-16-32-11-7-6-8-12-32)38-27-25-36(26-28-38)39-14-10-9-13-35(39)5-2/h1,6-14,17-20,25-28,34,37,40H,3,5,15-16,21-24,29H2,2H3
InChIKeyARLRJVBCHZNBPC-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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Related Compounds

1-ethyl-4-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene
CID 162484756
4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzoic acid
CID 166856963
1-(3-ethylcyclopenta-1,4-dien-1-yl)-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
CID 162485103
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
1-[3-(2-cyclohexylethyl)cyclopenta-1,4-dien-1-yl]-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]benzene
CID 162484990
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
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
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
2-ethyl-4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylprop-2-enyl]-1-(3-methylcyclopenta-1,4-dien-1-yl)benzene
CID 162485001

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
The IUPAC name of 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene (CID 162485150) is 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene.
What is the SMILES notation for 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
The canonical SMILES for 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene is C#Cc1ccc(CC2CCC(C(C(=C)CCc3ccccc3)c3ccc(-c4ccccc4CC)cc3)CC2)cc1.
What is the InChIKey of 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
The InChIKey is ARLRJVBCHZNBPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42/c1-4-31-17-19-33(20-18-31)29-34-21-23-37(24-22-34)40(30(3)15-16-32-11-7-6-8-12-32)38-27-25-36(26-28-38)39-14-10-9-13-35(39)5-2/h1,6-14,17-20,25-28,34,37,40H,3,5,15-16,21-24,29H2,2H3.
What are the key properties of 1-ethyl-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene?
1-ethyl-2-[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-2-[4-[1-[4-[(4-ethynylphenyl)methyl]cyclohexyl]-2-methylidene-4-phenylbutyl]phenyl]benzene is sourced from PubChem (CID 162485150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).