4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate

C38H26N4O — CID 11734364

IUPAC4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate
SMILES[O-]c1c(-c2cccnc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccncc3)cc2-c2ccccc2)cc1-c1cccnc1
InChIInChI=1S/C38H26N4O/c43-38-34(30-13-7-17-40-25-30)23-33(24-35(38)31-14-8-18-41-26-31)42-36(28-9-3-1-4-10-28)21-32(27-15-19-39-20-16-27)22-37(42)29-11-5-2-6-12-29/h1-26H
InChIKeyKLDWWFPCCVYZBE-UHFFFAOYSA-N
MW554.65 g/mol
LogP7.56
Rot. Bonds6

About 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate

4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate (PubChem CID 11734364) has the molecular formula C38H26N4O and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate.

Molecular Properties

Compound Name4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate
PubChem CID11734364
Molecular FormulaC38H26N4O
Molecular Weight554.65 g/mol
Exact Mass554.21
IUPAC Name4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate
SMILES[O-]c1c(-c2cccnc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccncc3)cc2-c2ccccc2)cc1-c1cccnc1
InChIInChI=1S/C38H26N4O/c43-38-34(30-13-7-17-40-25-30)23-33(24-35(38)31-14-8-18-41-26-31)42-36(28-9-3-1-4-10-28)21-32(27-15-19-39-20-16-27)22-37(42)29-11-5-2-6-12-29/h1-26H
InChIKeyKLDWWFPCCVYZBE-UHFFFAOYSA-N
XLogP7.56
TPSA65.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate with MolForge

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Related Compounds

4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
CID 135404283
4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-2-ylphenol
CID 135409880
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
3-(3,5-diphenylphenyl)pyridine
CID 141411458
3-[3-[3-(3-pyridin-4-ylphenyl)-5-[3-(3-pyridin-3-ylphenyl)-5-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]pyridine
CID 51358299
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
3-(3-pyridin-3-ylphenyl)pyridine;4-(3-pyridin-4-ylphenyl)pyridine
CID 158129947
1-(4-methoxy-3,5-diphenylphenyl)-2,4,6-triphenylpyridin-1-ium
CID 102227143
2,4-diphenyl-6-(3-pyridin-3-yl-5-pyridin-4-ylphenyl)pyridine
CID 118582495
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
4-[2,6-bis(4-methylphenyl)-4-pyridin-4-ylpyridin-1-ium-1-yl]aniline
CID 131748891
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate?
The IUPAC name of 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate (CID 11734364) is 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate.
What is the SMILES notation for 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate?
The canonical SMILES for 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate is [O-]c1c(-c2cccnc2)cc(-[n+]2c(-c3ccccc3)cc(-c3ccncc3)cc2-c2ccccc2)cc1-c1cccnc1.
What is the InChIKey of 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate?
The InChIKey is KLDWWFPCCVYZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26N4O/c43-38-34(30-13-7-17-40-25-30)23-33(24-35(38)31-14-8-18-41-26-31)42-36(28-9-3-1-4-10-28)21-32(27-15-19-39-20-16-27)22-37(42)29-11-5-2-6-12-29/h1-26H.
What are the key properties of 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate?
4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate has a molecular weight of 554.65 g/mol, XLogP of 7.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate is sourced from PubChem (CID 11734364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).