4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine

C25H27N — CID 145357962

IUPAC4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine
SMILESC=C/C(=C\CCC)C1=CCC(c2cc(C)nc(-c3ccccc3)c2)C=C1
InChIInChI=1S/C25H27N/c1-4-6-10-20(5-2)21-13-15-22(16-14-21)24-17-19(3)26-25(18-24)23-11-8-7-9-12-23/h5,7-15,17-18,22H,2,4,6,16H2,1,3H3/b20-10+
InChIKeyRATZFNXNORWGQS-KEBDBYFISA-N
MW341.50 g/mol
LogP6.94
Rot. Bonds6

About 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine

4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine (PubChem CID 145357962) has the molecular formula C25H27N and a molecular weight of 341.50 g/mol. Its IUPAC name is 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine.

Molecular Properties

Compound Name4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine
PubChem CID145357962
Molecular FormulaC25H27N
Molecular Weight341.50 g/mol
Exact Mass341.21
IUPAC Name4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine
SMILESC=C/C(=C\CCC)C1=CCC(c2cc(C)nc(-c3ccccc3)c2)C=C1
InChIInChI=1S/C25H27N/c1-4-6-10-20(5-2)21-13-15-22(16-14-21)24-17-19(3)26-25(18-24)23-11-8-7-9-12-23/h5,7-15,17-18,22H,2,4,6,16H2,1,3H3/b20-10+
InChIKeyRATZFNXNORWGQS-KEBDBYFISA-N
XLogP6.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.50
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine?
The IUPAC name of 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine (CID 145357962) is 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine.
What is the SMILES notation for 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine?
The canonical SMILES for 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine is C=C/C(=C\CCC)C1=CCC(c2cc(C)nc(-c3ccccc3)c2)C=C1.
What is the InChIKey of 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine?
The InChIKey is RATZFNXNORWGQS-KEBDBYFISA-N. The full InChI is InChI=1S/C25H27N/c1-4-6-10-20(5-2)21-13-15-22(16-14-21)24-17-19(3)26-25(18-24)23-11-8-7-9-12-23/h5,7-15,17-18,22H,2,4,6,16H2,1,3H3/b20-10+.
What are the key properties of 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine?
4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine has a molecular weight of 341.50 g/mol, XLogP of 6.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3E)-hepta-1,3-dien-3-yl]cyclohexa-2,4-dien-1-yl]-2-methyl-6-phenylpyridine is sourced from PubChem (CID 145357962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).