5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile

C29H35N — CID 19984310

IUPAC5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
SMILESCCCCCCCc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)c(C#N)c1
InChIInChI=1S/C29H35N/c1-3-4-5-6-7-8-25-14-20-28(29(21-25)22-30)19-13-24-11-17-27(18-12-24)26-15-9-23(2)10-16-26/h9-10,14-16,20-21,24,27H,3-8,11-12,17-18H2,1-2H3
InChIKeyBAHOYIKYWRERJG-UHFFFAOYSA-N
MW397.61 g/mol
LogP7.71
Rot. Bonds7

About 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile

5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile (PubChem CID 19984310) has the molecular formula C29H35N and a molecular weight of 397.61 g/mol. Its IUPAC name is 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile.

Molecular Properties

Compound Name5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
PubChem CID19984310
Molecular FormulaC29H35N
Molecular Weight397.61 g/mol
Exact Mass397.28
IUPAC Name5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile
SMILESCCCCCCCc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)c(C#N)c1
InChIInChI=1S/C29H35N/c1-3-4-5-6-7-8-25-14-20-28(29(21-25)22-30)19-13-24-11-17-27(18-12-24)26-15-9-23(2)10-16-26/h9-10,14-16,20-21,24,27H,3-8,11-12,17-18H2,1-2H3
InChIKeyBAHOYIKYWRERJG-UHFFFAOYSA-N
XLogP7.71
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.61
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-methyl-4-[2-[4-(4-nonylphenyl)cyclohexyl]ethynyl]benzene
CID 19984178
(2-cyano-4-pentylphenyl) 4-(4-methylphenyl)cyclohexane-1-carboxylate
CID 70581533
1-heptyl-4-[2-[4-(4-pentylphenyl)cyclohexyl]ethynyl]benzene
CID 19984134
3-[4-(4-hexylphenyl)cyclohexyl]prop-2-ynenitrile
CID 18598592
1-butyl-4-[2-[4-(4-heptylphenyl)cyclohexyl]ethynyl]benzene
CID 19983904
1-octyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984382
1-hexyl-4-[2-[4-(4-propylphenyl)cyclohexyl]ethynyl]benzene
CID 19984884
4-[4-(4-octylphenyl)phenyl]cyclohexane-1-carbonitrile
CID 19979856
(2-cyano-4-nonylphenyl) 4-(4-heptylphenyl)cyclohexane-1-carboxylate
CID 70582337
1-butyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-heptyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-hexyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene;1-pentyl-4-[4-[2-(4-propylphenyl)ethynyl]cyclohexyl]benzene
CID 173394264
2,3,6-trifluoro-5-[2-[4-(4-hexylphenyl)cyclohexyl]ethynyl]pyridine
CID 23190534
(4-butyl-2-cyanophenyl) 4-(4-nonylphenyl)cyclohexane-1-carboxylate
CID 70582338

Frequently Asked Questions

What is the IUPAC name of 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile?
The IUPAC name of 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile (CID 19984310) is 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile.
What is the SMILES notation for 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile?
The canonical SMILES for 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile is CCCCCCCc1ccc(C#CC2CCC(c3ccc(C)cc3)CC2)c(C#N)c1.
What is the InChIKey of 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile?
The InChIKey is BAHOYIKYWRERJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N/c1-3-4-5-6-7-8-25-14-20-28(29(21-25)22-30)19-13-24-11-17-27(18-12-24)26-15-9-23(2)10-16-26/h9-10,14-16,20-21,24,27H,3-8,11-12,17-18H2,1-2H3.
What are the key properties of 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile?
5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile has a molecular weight of 397.61 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-heptyl-2-[2-[4-(4-methylphenyl)cyclohexyl]ethynyl]benzonitrile is sourced from PubChem (CID 19984310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).