(6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one

C38H27N4O+ — CID 135757504

About (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one

(6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one (PubChem CID 135757504) has the molecular formula C38H27N4O+ and a molecular weight of 555.66 g/mol. Its IUPAC name is (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one
• PubChem CID: 135757504
• Molecular Formula: C38H27N4O+
• Molecular Weight: 555.66 g/mol
• Exact Mass: 555.22
• IUPAC Name: (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one
• SMILES: O=C1C(c2ccccn2)=CC([n+]2c(-c3ccccc3)cc(-c3ccncc3)cc2-c2ccccc2)=C/C1=C1\C=CC=CN1
• InChI: InChI=1S/C38H26N4O/c43-38-32(34-15-7-9-19-40-34)25-31(26-33(38)35-16-8-10-20-41-35)42-36(28-11-3-1-4-12-28)23-30(27-17-21-39-22-18-27)24-37(42)29-13-5-2-6-14-29/h1-26H/p+1
• InChIKey: DJSOSEUGNKASEQ-UHFFFAOYSA-O
• XLogP: 7.20
• TPSA: 58.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.66
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one?

The IUPAC name of (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one (CID 135757504) is (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one.

What is the SMILES notation for (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one?

The canonical SMILES for (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one is O=C1C(c2ccccn2)=CC([n+]2c(-c3ccccc3)cc(-c3ccncc3)cc2-c2ccccc2)=C/C1=C1\C=CC=CN1.

What is the InChIKey of (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one?

The InChIKey is DJSOSEUGNKASEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H26N4O/c43-38-32(34-15-7-9-19-40-34)25-31(26-33(38)35-16-8-10-20-41-35)42-36(28-11-3-1-4-12-28)23-30(27-17-21-39-22-18-27)24-37(42)29-13-5-2-6-14-29/h1-26H/p+1.

What are the key properties of (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one?

(6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one has a molecular weight of 555.66 g/mol, XLogP of 7.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2-pyridin-2-yl-6-(1H-pyridin-2-ylidene)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 135757504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).