3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile

C33H48N2 — CID 139606843

IUPAC3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCCC)c(C#N)n3)cc2)CC1
InChIInChI=1S/C33H48N2/c1-3-5-7-9-11-12-14-27-16-18-28(19-17-27)29-20-22-31(23-21-29)32-25-24-30(33(26-34)35-32)15-13-10-8-6-4-2/h20-25,27-28H,3-19H2,1-2H3
InChIKeyWERVNWUQOPDNFM-UHFFFAOYSA-N
MW472.76 g/mol
LogP10.16
Rot. Bonds15

About 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile

3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile (PubChem CID 139606843) has the molecular formula C33H48N2 and a molecular weight of 472.76 g/mol. Its IUPAC name is 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile
PubChem CID139606843
Molecular FormulaC33H48N2
Molecular Weight472.76 g/mol
Exact Mass472.38
IUPAC Name3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile
SMILESCCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCCC)c(C#N)n3)cc2)CC1
InChIInChI=1S/C33H48N2/c1-3-5-7-9-11-12-14-27-16-18-28(19-17-27)29-20-22-31(23-21-29)32-25-24-30(33(26-34)35-32)15-13-10-8-6-4-2/h20-25,27-28H,3-19H2,1-2H3
InChIKeyWERVNWUQOPDNFM-UHFFFAOYSA-N
XLogP10.16
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.76
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-[4-(4-hexylcyclohexyl)phenyl]pyridine-3-carbonitrile
CID 139631031
1-(4-heptylcyclohexyl)-4-[4-(4-heptylcyclohexyl)phenyl]benzene
CID 20538283
1-(4-octylcyclohexyl)-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 20538109
1-(4-hexylcyclohexyl)-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20538420
1-nonyl-4-[4-(4-pentylcyclohexyl)phenyl]benzene
CID 22008062
1-dodecyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539025
1-hexyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20539243
1-hexyl-4-[4-(4-octylcyclohexyl)phenyl]benzene
CID 20539240
1-hexyl-4-[4-(4-hexylcyclohexyl)phenyl]benzene
CID 20539325
1-heptyl-4-[4-(4-nonylcyclohexyl)phenyl]benzene
CID 20538951
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
1-(4-butylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538404

Frequently Asked Questions

What is the IUPAC name of 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile?
The IUPAC name of 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile (CID 139606843) is 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile is CCCCCCCCC1CCC(c2ccc(-c3ccc(CCCCCCC)c(C#N)n3)cc2)CC1.
What is the InChIKey of 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile?
The InChIKey is WERVNWUQOPDNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48N2/c1-3-5-7-9-11-12-14-27-16-18-28(19-17-27)29-20-22-31(23-21-29)32-25-24-30(33(26-34)35-32)15-13-10-8-6-4-2/h20-25,27-28H,3-19H2,1-2H3.
What are the key properties of 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile?
3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile has a molecular weight of 472.76 g/mol, XLogP of 10.16, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptyl-6-[4-(4-octylcyclohexyl)phenyl]pyridine-2-carbonitrile is sourced from PubChem (CID 139606843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).