2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine

C28H32N2 — CID 139688463

IUPAC2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine
SMILESCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCC)nc2)cn1
InChIInChI=1S/C28H32N2/c1-3-5-7-9-11-17-27-21-19-25(23-29-27)15-13-14-16-26-20-22-28(30-24-26)18-12-10-8-6-4-2/h11-12,17-24H,3-10H2,1-2H3/b17-11+,18-12+
InChIKeyBHPQOMHCXYLQSC-JYFOCSDGSA-N
MW396.58 g/mol
LogP7.07
Rot. Bonds10

About 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine

2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine (PubChem CID 139688463) has the molecular formula C28H32N2 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine.

Molecular Properties

Compound Name2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine
PubChem CID139688463
Molecular FormulaC28H32N2
Molecular Weight396.58 g/mol
Exact Mass396.26
IUPAC Name2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine
SMILESCCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCC)nc2)cn1
InChIInChI=1S/C28H32N2/c1-3-5-7-9-11-17-27-21-19-25(23-29-27)15-13-14-16-26-20-22-28(30-24-26)18-12-10-8-6-4-2/h11-12,17-24H,3-10H2,1-2H3/b17-11+,18-12+
InChIKeyBHPQOMHCXYLQSC-JYFOCSDGSA-N
XLogP7.07
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.58
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[(E)-but-1-enyl]pyridine-3-carbonitrile
CID 154695168
1-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]phenyl]ethanone
CID 23657314
trimethyl-[2-(6-tetradec-1-en-3-ynyl-3-pyridinyl)ethynyl]silane
CID 71407526
2-[(E)-dodec-1-enyl]pyridine
CID 166438666
2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene
CID 139688448
2-fluoro-1-[4-[2-fluoro-4-[(E)-oct-1-enyl]phenyl]buta-1,3-diynyl]-4-[(E)-oct-1-enyl]benzene
CID 139688497
5-ethynyl-2-[(E)-4-(6-hexyl-3-pyridinyl)but-1-en-3-ynyl]pyridine
CID 58937445
4-[(Z)-oct-1-enyl]benzonitrile
CID 10632395
1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 139688503
1-decoxy-4-[4-(4-decoxyphenyl)buta-1,3-diynyl]benzene
CID 15184823
3-oct-1-enylpyridine
CID 67243858
[(E)-octadec-1-enyl]benzene
CID 22722345

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine?
The IUPAC name of 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine (CID 139688463) is 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine.
What is the SMILES notation for 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine?
The canonical SMILES for 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine is CCCCC/C=C/c1ccc(C#CC#Cc2ccc(/C=C/CCCCC)nc2)cn1.
What is the InChIKey of 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine?
The InChIKey is BHPQOMHCXYLQSC-JYFOCSDGSA-N. The full InChI is InChI=1S/C28H32N2/c1-3-5-7-9-11-17-27-21-19-25(23-29-27)15-13-14-16-26-20-22-28(30-24-26)18-12-10-8-6-4-2/h11-12,17-24H,3-10H2,1-2H3/b17-11+,18-12+.
What are the key properties of 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine?
2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine has a molecular weight of 396.58 g/mol, XLogP of 7.07, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-hept-1-enyl]-5-[4-[6-[(E)-hept-1-enyl]-3-pyridinyl]buta-1,3-diynyl]pyridine is sourced from PubChem (CID 139688463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).