1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene

C30H32 — CID 20683446

IUPAC1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(C)cc4)cc3)cc2)CC1
InChIInChI=1S/C30H32/c1-3-4-24-11-15-27(16-12-24)29-19-21-30(22-20-29)28-17-13-26(14-18-28)10-9-25-7-5-23(2)6-8-25/h5-8,13-14,17-22,24,27H,3-4,11-12,15-16H2,1-2H3
InChIKeyGAWJSNXFWDGVCY-UHFFFAOYSA-N
MW392.59 g/mol
LogP8.14
Rot. Bonds4

About 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene

1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene (PubChem CID 20683446) has the molecular formula C30H32 and a molecular weight of 392.59 g/mol. Its IUPAC name is 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
PubChem CID20683446
Molecular FormulaC30H32
Molecular Weight392.59 g/mol
Exact Mass392.25
IUPAC Name1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
SMILESCCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(C)cc4)cc3)cc2)CC1
InChIInChI=1S/C30H32/c1-3-4-24-11-15-27(16-12-24)29-19-21-30(22-20-29)28-17-13-26(14-18-28)10-9-25-7-5-23(2)6-8-25/h5-8,13-14,17-22,24,27H,3-4,11-12,15-16H2,1-2H3
InChIKeyGAWJSNXFWDGVCY-UHFFFAOYSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloroethynyl)-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 19777678
1-ethoxy-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzene
CID 67864703
1-(4-but-3-enylcyclohexyl)-4-[4-[2-(4-methylphenyl)ethynyl]phenyl]benzene
CID 140998010
1-(2-iodoethynyl)-4-(4-propylcyclohexyl)benzene
CID 22123958
1,3-difluoro-2-[2-(4-methylphenyl)ethynyl]-5-(4-propylcyclohexyl)benzene
CID 20625390
tris(1-(4-butylcyclohexyl)-4-methylbenzene);tetrakis(1-(4-ethylcyclohexyl)-4-methylbenzene);tetrakis(1-methyl-4-(4-propylcyclohexyl)benzene)
CID 158284409
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
trimethyl-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]silane
CID 21480252
1-(4-ethylcyclohexyl)-4-(4-propylcyclohexyl)benzene
CID 20538372
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
1-chloro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 118912523
1-fluoro-4-[4-(4-propylcyclohexyl)phenyl]benzene
CID 611152

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
The IUPAC name of 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene (CID 20683446) is 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene.
What is the SMILES notation for 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
The canonical SMILES for 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene is CCCC1CCC(c2ccc(-c3ccc(C#Cc4ccc(C)cc4)cc3)cc2)CC1.
What is the InChIKey of 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
The InChIKey is GAWJSNXFWDGVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32/c1-3-4-24-11-15-27(16-12-24)29-19-21-30(22-20-29)28-17-13-26(14-18-28)10-9-25-7-5-23(2)6-8-25/h5-8,13-14,17-22,24,27H,3-4,11-12,15-16H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene?
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene has a molecular weight of 392.59 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene is sourced from PubChem (CID 20683446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).