2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile

C24H31N — CID 70430440

IUPAC2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile
SMILESC#N.CCCCCc1cccc(-c2ccccc2)c1C1CCCCC1
InChIInChI=1S/C23H30.CHN/c1-2-3-6-14-21-17-11-18-22(19-12-7-4-8-13-19)23(21)20-15-9-5-10-16-20;1-2/h4,7-8,11-13,17-18,20H,2-3,5-6,9-10,14-16H2,1H3;1H
InChIKeyILYRYQDCRMFXQH-UHFFFAOYSA-N
MW333.52 g/mol
LogP7.27
Rot. Bonds6

About 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile

2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile (PubChem CID 70430440) has the molecular formula C24H31N and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile.

Molecular Properties

Compound Name2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile
PubChem CID70430440
Molecular FormulaC24H31N
Molecular Weight333.52 g/mol
Exact Mass333.25
IUPAC Name2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile
SMILESC#N.CCCCCc1cccc(-c2ccccc2)c1C1CCCCC1
InChIInChI=1S/C23H30.CHN/c1-2-3-6-14-21-17-11-18-22(19-12-7-4-8-13-19)23(21)20-15-9-5-10-16-20;1-2/h4,7-8,11-13,17-18,20H,2-3,5-6,9-10,14-16H2,1H3;1H
InChIKeyILYRYQDCRMFXQH-UHFFFAOYSA-N
XLogP7.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.52
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-cyclohexyl-1-pentyl-4-phenyl-2-(4-propylcyclohexyl)benzene
CID 173141669
formonitrile;1-pentyl-2-phenylbenzene
CID 67877805
2-cyclohexyl-1-isocyanato-3-pentylbenzene
CID 129206524
1-hexyl-2,3-diphenylbenzene
CID 54065322
gold;1-pentyl-2-phenylbenzene
CID 174945702
1-cyclohexyl-2-heptylbenzene
CID 154399814
2-cyclohexyl-6-phenyl-3-propylbenzonitrile
CID 141484264
1,3-dicyclohexyl-2-(2-fluoroethyl)-4-pentylbenzene
CID 141229460
carbonic acid;1-hexyl-2-phenylbenzene
CID 67180533
(2-octyl-6-phenylphenyl)methanamine;hydrochloride
CID 118513340
acetic acid;1-hexyl-2-phenylbenzene
CID 155168340
1,2-di(nonyl)-3-phenylbenzene;phosphonous acid
CID 70527839

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile?
The IUPAC name of 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile (CID 70430440) is 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile.
What is the SMILES notation for 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile?
The canonical SMILES for 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile is C#N.CCCCCc1cccc(-c2ccccc2)c1C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile?
The InChIKey is ILYRYQDCRMFXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30.CHN/c1-2-3-6-14-21-17-11-18-22(19-12-7-4-8-13-19)23(21)20-15-9-5-10-16-20;1-2/h4,7-8,11-13,17-18,20H,2-3,5-6,9-10,14-16H2,1H3;1H.
What are the key properties of 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile?
2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile has a molecular weight of 333.52 g/mol, XLogP of 7.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-pentyl-3-phenylbenzene;formonitrile is sourced from PubChem (CID 70430440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).