(2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one

C37H30N2O2+2 — CID 89332541

IUPAC(2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C)C(=O)c1ccccc1)[n+]1ccc(-c2cc[n+](-c3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C37H30N2O2/c1-3-34(17-14-28(2)36(40)31-10-6-4-7-11-31)38-24-20-29(21-25-38)30-22-26-39(27-23-30)35-18-15-33(16-19-35)37(41)32-12-8-5-9-13-32/h3-27H,1H2,2H3/q+2/b28-14+,34-17+
InChIKeyKCRIPJSHVDKSIF-BTXIUSRBSA-N
MW534.66 g/mol
LogP7.00
Rot. Bonds9

About (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one

(2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one (PubChem CID 89332541) has the molecular formula C37H30N2O2+2 and a molecular weight of 534.66 g/mol. Its IUPAC name is (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one
PubChem CID89332541
Molecular FormulaC37H30N2O2+2
Molecular Weight534.66 g/mol
Exact Mass534.23
IUPAC Name(2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one
SMILESC=C/C(=C\C=C(/C)C(=O)c1ccccc1)[n+]1ccc(-c2cc[n+](-c3ccc(C(=O)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C37H30N2O2/c1-3-34(17-14-28(2)36(40)31-10-6-4-7-11-31)38-24-20-29(21-25-38)30-22-26-39(27-23-30)35-18-15-33(16-19-35)37(41)32-12-8-5-9-13-32/h3-27H,1H2,2H3/q+2/b28-14+,34-17+
InChIKeyKCRIPJSHVDKSIF-BTXIUSRBSA-N
XLogP7.00
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one with MolForge

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Related Compounds

[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
CID 58142543
phenyl-[4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenyl]methanone
CID 91271987
(2E)-2-methyl-1-phenylpenta-2,4-dien-1-one
CID 134395022
(2E,4Z)-2-methyl-1-phenylhexa-2,4-dien-1-one
CID 155076161
(4-methylphenyl)-phenylmethanone;prop-2-enoic acid
CID 175172073
phenyl-(4-phenylphenyl)methanone
CID 155775877
(2E,4Z)-2,5-dimethyl-1-(4-methylphenyl)hepta-2,4,6-trien-1-one
CID 170245795
1-methyl-4-[1-[4-(4-phenylphenyl)phenyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102138049
chloroethene;diphenylmethanone
CID 159955636
diphenylmethanone;1-phenylbut-3-en-1-one
CID 122640182
ethane;3-methyl-4-oxo-4-(4-phenylphenyl)but-2-enoic acid
CID 91568344
acetic acid;diphenylmethanone;hydrate
CID 161284686

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one (CID 89332541) is (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one is C=C/C(=C\C=C(/C)C(=O)c1ccccc1)[n+]1ccc(-c2cc[n+](-c3ccc(C(=O)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one?
The InChIKey is KCRIPJSHVDKSIF-BTXIUSRBSA-N. The full InChI is InChI=1S/C37H30N2O2/c1-3-34(17-14-28(2)36(40)31-10-6-4-7-11-31)38-24-20-29(21-25-38)30-22-26-39(27-23-30)35-18-15-33(16-19-35)37(41)32-12-8-5-9-13-32/h3-27H,1H2,2H3/q+2/b28-14+,34-17+.
What are the key properties of (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one?
(2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one has a molecular weight of 534.66 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]-2-methyl-1-phenylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 89332541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).