1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

C27H34 — CID 175911165

IUPAC1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3cc(C)cc(C)c3)cc2)CC1
InChIInChI=1S/C27H34/c1-4-5-6-7-23-10-14-26(15-11-23)27-16-12-24(13-17-27)8-9-25-19-21(2)18-22(3)20-25/h12-13,16-20,23,26H,4-7,10-11,14-15H2,1-3H3
InChIKeyWXHSAKBGRLNQSL-UHFFFAOYSA-N
MW358.57 g/mol
LogP7.56
Rot. Bonds5

About 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene

1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (PubChem CID 175911165) has the molecular formula C27H34 and a molecular weight of 358.57 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.

Molecular Properties

Compound Name1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
PubChem CID175911165
Molecular FormulaC27H34
Molecular Weight358.57 g/mol
Exact Mass358.27
IUPAC Name1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
SMILESCCCCCC1CCC(c2ccc(C#Cc3cc(C)cc(C)c3)cc2)CC1
InChIInChI=1S/C27H34/c1-4-5-6-7-23-10-14-26(15-11-23)27-16-12-24(13-17-27)8-9-25-19-21(2)18-22(3)20-25/h12-13,16-20,23,26H,4-7,10-11,14-15H2,1-3H3
InChIKeyWXHSAKBGRLNQSL-UHFFFAOYSA-N
XLogP7.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.57
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-fluoro-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 2189527
1-butyl-4-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 23391100
5-[2-[4-(4-butylcyclohexyl)phenyl]ethynyl]-1,3-diiodo-2-methylbenzene
CID 174352338
1,2-difluoro-4-[2-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 22089477
1,3-dichloro-2-isothiocyanato-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene
CID 170414504
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404
4-[4-[2-(4-pentylcyclohexyl)ethyl]cyclohexyl]benzonitrile
CID 19099062
1-methyl-4-[2-[4-[4-(4-propylcyclohexyl)phenyl]phenyl]ethynyl]benzene
CID 20683446
1-(4-heptylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
CID 67864922
1-(4-decylcyclohexyl)-4-(4-methylphenyl)benzene
CID 20539068
2-heptyl-6-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]naphthalene
CID 19912316

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The IUPAC name of 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene (CID 175911165) is 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene.
What is the SMILES notation for 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The canonical SMILES for 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is CCCCCC1CCC(c2ccc(C#Cc3cc(C)cc(C)c3)cc2)CC1.
What is the InChIKey of 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
The InChIKey is WXHSAKBGRLNQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34/c1-4-5-6-7-23-10-14-26(15-11-23)27-16-12-24(13-17-27)8-9-25-19-21(2)18-22(3)20-25/h12-13,16-20,23,26H,4-7,10-11,14-15H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene?
1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene has a molecular weight of 358.57 g/mol, XLogP of 7.56, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-[2-[4-(4-pentylcyclohexyl)phenyl]ethynyl]benzene is sourced from PubChem (CID 175911165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).