5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine

C32H47N — CID 67786870

IUPAC5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine
SMILESCCCCCCc1ccc(-c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C32H47N/c1-3-5-7-9-15-30-22-25-32(33-26-30)31-23-20-29(21-24-31)14-11-10-13-28-18-16-27(17-19-28)12-8-6-4-2/h10,13,20-28H,3-9,11-12,14-19H2,1-2H3/b13-10+
InChIKeyPKXCWRMGTQXRTC-JLHYYAGUSA-N
MW445.74 g/mol
LogP9.75
Rot. Bonds14

About 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine

5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine (PubChem CID 67786870) has the molecular formula C32H47N and a molecular weight of 445.74 g/mol. Its IUPAC name is 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine.

Molecular Properties

Compound Name5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine
PubChem CID67786870
Molecular FormulaC32H47N
Molecular Weight445.74 g/mol
Exact Mass445.37
IUPAC Name5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine
SMILESCCCCCCc1ccc(-c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)nc1
InChIInChI=1S/C32H47N/c1-3-5-7-9-15-30-22-25-32(33-26-30)31-23-20-29(21-24-31)14-11-10-13-28-18-16-27(17-19-28)12-8-6-4-2/h10,13,20-28H,3-9,11-12,14-19H2,1-2H3/b13-10+
InChIKeyPKXCWRMGTQXRTC-JLHYYAGUSA-N
XLogP9.75
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.74
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl]-5-undecylpyrimidine
CID 54049130
5-octyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyrimidine
CID 67785856
5-heptyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424950
5-decyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424953
5-hexyl-2-[4-[4-(4-pentylcyclohexyl)butyl]phenyl]pyridine
CID 154424949
5-octyl-2-[4-[2-(4-pentylcyclohexyl)ethyl]phenyl]pyridine
CID 18609154
1-iodo-4-[4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 54022036
2-[4-(11-cyclopropylundecoxy)phenyl]-5-octylpyridine
CID 14474661
5-ethyl-2-[4-[2-(4-octylcyclohexyl)ethyl]phenyl]pyridine
CID 18609134
1-hexoxy-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786797
1-fluoro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67786063
1-chloro-4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]benzene
CID 67787226

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine?
The IUPAC name of 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine (CID 67786870) is 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine.
What is the SMILES notation for 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine?
The canonical SMILES for 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine is CCCCCCc1ccc(-c2ccc(CC/C=C/C3CCC(CCCCC)CC3)cc2)nc1.
What is the InChIKey of 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine?
The InChIKey is PKXCWRMGTQXRTC-JLHYYAGUSA-N. The full InChI is InChI=1S/C32H47N/c1-3-5-7-9-15-30-22-25-32(33-26-30)31-23-20-29(21-24-31)14-11-10-13-28-18-16-27(17-19-28)12-8-6-4-2/h10,13,20-28H,3-9,11-12,14-19H2,1-2H3/b13-10+.
What are the key properties of 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine?
5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine has a molecular weight of 445.74 g/mol, XLogP of 9.75, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl]pyridine is sourced from PubChem (CID 67786870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).