[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone

C36H26N2O2+2 — CID 58142543

IUPAC[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H26N2O2/c39-35(29-7-3-1-4-8-29)31-11-15-33(16-12-31)37-23-19-27(20-24-37)28-21-25-38(26-22-28)34-17-13-32(14-18-34)36(40)30-9-5-2-6-10-30/h1-26H/q+2
InChIKeyUCXTXYPBJPCIEE-UHFFFAOYSA-N
MW518.62 g/mol
LogP6.37
Rot. Bonds7

About [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone

[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone (PubChem CID 58142543) has the molecular formula C36H26N2O2+2 and a molecular weight of 518.62 g/mol. Its IUPAC name is [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
PubChem CID58142543
Molecular FormulaC36H26N2O2+2
Molecular Weight518.62 g/mol
Exact Mass518.20
IUPAC Name[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)c5ccccc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H26N2O2/c39-35(29-7-3-1-4-8-29)31-11-15-33(16-12-31)37-23-19-27(20-24-37)28-21-25-38(26-22-28)34-17-13-32(14-18-34)36(40)30-9-5-2-6-10-30/h1-26H/q+2
InChIKeyUCXTXYPBJPCIEE-UHFFFAOYSA-N
XLogP6.37
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
The IUPAC name of [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone (CID 58142543) is [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone.
What is the SMILES notation for [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
The canonical SMILES for [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(-[n+]2ccc(-c3cc[n+](-c4ccc(C(=O)c5ccccc5)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
The InChIKey is UCXTXYPBJPCIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O2/c39-35(29-7-3-1-4-8-29)31-11-15-33(16-12-31)37-23-19-27(20-24-37)28-21-25-38(26-22-28)34-17-13-32(14-18-34)36(40)30-9-5-2-6-10-30/h1-26H/q+2.
What are the key properties of [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone?
[4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone has a molecular weight of 518.62 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[1-(4-benzoylphenyl)pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]phenyl]-phenylmethanone is sourced from PubChem (CID 58142543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).