1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile

C34H51N3 — CID 18644688

IUPAC1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCC1(C#N)CCC(c2ncc(-c3ccc(CCCCCCCC)cc3)cn2)CC1
InChIInChI=1S/C34H51N3/c1-3-5-7-9-11-13-15-23-34(28-35)24-21-31(22-25-34)33-36-26-32(27-37-33)30-19-17-29(18-20-30)16-14-12-10-8-6-4-2/h17-20,26-27,31H,3-16,21-25H2,1-2H3
InChIKeyGIVUZTVGMWWMNI-UHFFFAOYSA-N
MW501.80 g/mol
LogP10.35
Rot. Bonds17

About 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile

1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (PubChem CID 18644688) has the molecular formula C34H51N3 and a molecular weight of 501.80 g/mol. Its IUPAC name is 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
PubChem CID18644688
Molecular FormulaC34H51N3
Molecular Weight501.80 g/mol
Exact Mass501.41
IUPAC Name1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCC1(C#N)CCC(c2ncc(-c3ccc(CCCCCCCC)cc3)cn2)CC1
InChIInChI=1S/C34H51N3/c1-3-5-7-9-11-13-15-23-34(28-35)24-21-31(22-25-34)33-36-26-32(27-37-33)30-19-17-29(18-20-30)16-14-12-10-8-6-4-2/h17-20,26-27,31H,3-16,21-25H2,1-2H3
InChIKeyGIVUZTVGMWWMNI-UHFFFAOYSA-N
XLogP10.35
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.80
LogP ≤ 510.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
4-[5-(4-decylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 54078246
4-[4-(4-butoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-heptoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-hexoxyphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;4-[4-(4-nonylphenyl)phenyl]-1-octylcyclohexane-1-carbonitrile;1-octyl-4-[4-(4-pentoxyphenyl)phenyl]cyclohexane-1-carbonitrile
CID 173408417
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
CID 54392547
4-[4-(4-heptylphenyl)phenyl]-1-(2-methylbutyl)cyclohexane-1-carbonitrile
CID 19103364
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
4-heptyl-1-[2-[4-(4-octoxyphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19979853
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
(4-cyano-4-heptylcyclohexyl) 4-pentylbenzoate
CID 19819361
[4-(5-octyl-2-pyridinyl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644589
3-ethyl-1-[2-[4-(4-pentylphenyl)phenyl]ethyl]cyclohexane-1-carbonitrile
CID 19800769

Frequently Asked Questions

What is the IUPAC name of 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile (CID 18644688) is 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is CCCCCCCCCC1(C#N)CCC(c2ncc(-c3ccc(CCCCCCCC)cc3)cn2)CC1.
What is the InChIKey of 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
The InChIKey is GIVUZTVGMWWMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51N3/c1-3-5-7-9-11-13-15-23-34(28-35)24-21-31(22-25-34)33-36-26-32(27-37-33)30-19-17-29(18-20-30)16-14-12-10-8-6-4-2/h17-20,26-27,31H,3-16,21-25H2,1-2H3.
What are the key properties of 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile?
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile has a molecular weight of 501.80 g/mol, XLogP of 10.35, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18644688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).