1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile

C33H49N3 — CID 18644636

IUPAC1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1(C#N)CCC(c2ccc(-c3ncc(CCCCCC)cn3)cc2)CC1
InChIInChI=1S/C33H49N3/c1-3-5-7-9-10-11-12-14-22-33(27-34)23-20-30(21-24-33)29-16-18-31(19-17-29)32-35-25-28(26-36-32)15-13-8-6-4-2/h16-19,25-26,30H,3-15,20-24H2,1-2H3
InChIKeyAOSNWEXUUIKBPN-UHFFFAOYSA-N
MW487.78 g/mol
LogP9.96
Rot. Bonds16

About 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile

1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile (PubChem CID 18644636) has the molecular formula C33H49N3 and a molecular weight of 487.78 g/mol. Its IUPAC name is 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
PubChem CID18644636
Molecular FormulaC33H49N3
Molecular Weight487.78 g/mol
Exact Mass487.39
IUPAC Name1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCCCCCC1(C#N)CCC(c2ccc(-c3ncc(CCCCCC)cn3)cc2)CC1
InChIInChI=1S/C33H49N3/c1-3-5-7-9-10-11-12-14-22-33(27-34)23-20-30(21-24-33)29-16-18-31(19-17-29)32-35-25-28(26-36-32)15-13-8-6-4-2/h16-19,25-26,30H,3-15,20-24H2,1-2H3
InChIKeyAOSNWEXUUIKBPN-UHFFFAOYSA-N
XLogP9.96
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.78
LogP ≤ 59.96
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-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
CID 18644684
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156
(4-cyano-4-heptylcyclohexyl) 4-(5-decylpyrimidin-2-yl)benzoate
CID 19979876
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
4-[4-(5-hexyl-2-pyridinyl)phenyl]-1-[(3S)-3-methylpentyl]cyclohexane-1-carbonitrile
CID 54392547
[4-(5-hexylpyrimidin-2-yl)phenyl] 4-cyano-4-octylcyclohexane-1-carboxylate
CID 18644572
1-nonyl-4-[5-(4-octylphenyl)pyrimidin-2-yl]cyclohexane-1-carbonitrile
CID 18644688
pentyl 1-cyano-4-[4-(5-heptylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
CID 18636105
pentyl 1-cyano-4-[4-(5-octylpyrimidin-2-yl)phenyl]cyclohexane-1-carboxylate
CID 18636106
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204

Frequently Asked Questions

What is the IUPAC name of 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile (CID 18644636) is 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile is CCCCCCCCCCC1(C#N)CCC(c2ccc(-c3ncc(CCCCCC)cn3)cc2)CC1.
What is the InChIKey of 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile?
The InChIKey is AOSNWEXUUIKBPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49N3/c1-3-5-7-9-10-11-12-14-22-33(27-34)23-20-30(21-24-33)29-16-18-31(19-17-29)32-35-25-28(26-36-32)15-13-8-6-4-2/h16-19,25-26,30H,3-15,20-24H2,1-2H3.
What are the key properties of 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile?
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile has a molecular weight of 487.78 g/mol, XLogP of 9.96, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18644636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).