(1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one

C27H20N2O — CID 56955721

IUPAC(1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ncccc1-c1ccccc1)/C=C/c1ncccc1-c1ccccc1
InChIInChI=1S/C27H20N2O/c30-23(15-17-26-24(13-7-19-28-26)21-9-3-1-4-10-21)16-18-27-25(14-8-20-29-27)22-11-5-2-6-12-22/h1-20H/b17-15+,18-16+
InChIKeyPTRMXXRJIJTWAZ-YTEMWHBBSA-N
MW388.47 g/mol
LogP6.11
Rot. Bonds6

About (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one

(1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one (PubChem CID 56955721) has the molecular formula C27H20N2O and a molecular weight of 388.47 g/mol. Its IUPAC name is (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one.

Molecular Properties

Compound Name(1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one
PubChem CID56955721
Molecular FormulaC27H20N2O
Molecular Weight388.47 g/mol
Exact Mass388.16
IUPAC Name(1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one
SMILESO=C(/C=C/c1ncccc1-c1ccccc1)/C=C/c1ncccc1-c1ccccc1
InChIInChI=1S/C27H20N2O/c30-23(15-17-26-24(13-7-19-28-26)21-9-3-1-4-10-21)16-18-27-25(14-8-20-29-27)22-11-5-2-6-12-22/h1-20H/b17-15+,18-16+
InChIKeyPTRMXXRJIJTWAZ-YTEMWHBBSA-N
XLogP6.11
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Azatadine
CID 19861
2,3'-Bipyridine
CID 11389
(E)-1-pyridin-4-yl-3-quinolin-2-ylprop-2-en-1-one
CID 25142799
2,4'-Bipyridine
CID 68488
(2E,6E)-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 6018993
BC-1215
CID 72201045
Tagorizine
CID 6436051
Benzylviologen
CID 14196
2-(2-(3-Pyridinyl)ethyl)pyridine
CID 248743
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
(2Z,6E)-4-methyl-2,6-bis(pyridin-4-ylmethylene)cyclohexanone
CID 16188433
(3E,5E)-1-methyl-3,5-bis(pyridin-2-ylmethylidene)piperidin-4-one
CID 2132479

Frequently Asked Questions

What is the IUPAC name of (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one?
The IUPAC name of (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one (CID 56955721) is (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one.
What is the SMILES notation for (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one?
The canonical SMILES for (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one is O=C(/C=C/c1ncccc1-c1ccccc1)/C=C/c1ncccc1-c1ccccc1.
What is the InChIKey of (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one?
The InChIKey is PTRMXXRJIJTWAZ-YTEMWHBBSA-N. The full InChI is InChI=1S/C27H20N2O/c30-23(15-17-26-24(13-7-19-28-26)21-9-3-1-4-10-21)16-18-27-25(14-8-20-29-27)22-11-5-2-6-12-22/h1-20H/b17-15+,18-16+.
What are the key properties of (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one?
(1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one has a molecular weight of 388.47 g/mol, XLogP of 6.11, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,4E)-1,5-bis(3-phenyl-2-pyridinyl)penta-1,4-dien-3-one is sourced from PubChem (CID 56955721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).