1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile

C34H49N3 — CID 18644684

IUPAC1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCC(c2ccc(-c3ncc(C4CCC(CCCCC)CC4)cn3)cc2)CC1
InChIInChI=1S/C34H49N3/c1-3-5-7-9-21-34(26-35)22-19-30(20-23-34)28-15-17-31(18-16-28)33-36-24-32(25-37-33)29-13-11-27(12-14-29)10-8-6-4-2/h15-18,24-25,27,29-30H,3-14,19-23H2,1-2H3
InChIKeyPQWHUQJZFBDGKC-UHFFFAOYSA-N
MW499.79 g/mol
LogP10.14
Rot. Bonds12

About 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile

1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile (PubChem CID 18644684) has the molecular formula C34H49N3 and a molecular weight of 499.79 g/mol. Its IUPAC name is 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
PubChem CID18644684
Molecular FormulaC34H49N3
Molecular Weight499.79 g/mol
Exact Mass499.39
IUPAC Name1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCC(c2ccc(-c3ncc(C4CCC(CCCCC)CC4)cn3)cc2)CC1
InChIInChI=1S/C34H49N3/c1-3-5-7-9-21-34(26-35)22-19-30(20-23-34)28-15-17-31(18-16-28)33-36-24-32(25-37-33)29-13-11-27(12-14-29)10-8-6-4-2/h15-18,24-25,27,29-30H,3-14,19-23H2,1-2H3
InChIKeyPQWHUQJZFBDGKC-UHFFFAOYSA-N
XLogP10.14
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.79
LogP ≤ 510.14
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-butyl-4-[4-[4-(4-pentylcyclohexyl)phenyl]phenyl]cyclohexane-1-carbonitrile
CID 18643180
1-decyl-4-[4-(5-hexylpyrimidin-2-yl)phenyl]cyclohexane-1-carbonitrile
CID 18644636
1-heptyl-4-[4-(4-propylcyclohexyl)phenyl]cyclohexane-1-carbonitrile
CID 18643204
5-(4-butylcyclohexyl)-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine
CID 15114350
1-[2-(4-octylcyclohexyl)ethyl]-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636119
2-(4-fluorophenyl)-5-[4-(4-octylcyclohexyl)phenyl]pyrimidine
CID 18650826
4-fluoro-2-[4-(4-hexylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
CID 70492850
1-decyl-4-(4-hydroxyphenyl)cyclohexane-1-carbonitrile
CID 14047598
2-(4-heptoxyphenyl)-5-(4-heptylcyclohexyl)pyrimidine;2-(4-heptoxyphenyl)-5-(4-pentylcyclohexyl)pyrimidine
CID 160954662
5-(4-heptylcyclohexyl)-2-(4-methoxyphenyl)pyrimidine
CID 19839897
4-fluoro-2-[4-(4-pentylcyclohexyl)phenyl]pyrimidine-5-carbonitrile
CID 70492919
1-octyl-4-(4-octylphenyl)cyclohexane-1-carbonitrile
CID 18636156

Frequently Asked Questions

What is the IUPAC name of 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile (CID 18644684) is 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile is CCCCCCC1(C#N)CCC(c2ccc(-c3ncc(C4CCC(CCCCC)CC4)cn3)cc2)CC1.
What is the InChIKey of 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile?
The InChIKey is PQWHUQJZFBDGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N3/c1-3-5-7-9-21-34(26-35)22-19-30(20-23-34)28-15-17-31(18-16-28)33-36-24-32(25-37-33)29-13-11-27(12-14-29)10-8-6-4-2/h15-18,24-25,27,29-30H,3-14,19-23H2,1-2H3.
What are the key properties of 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile?
1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile has a molecular weight of 499.79 g/mol, XLogP of 10.14, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-4-[4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]phenyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 18644684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).