4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol

C37H26N5O+ — CID 135404283

IUPAC4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
SMILESOc1c(-c2ccncc2)cc(-[n+]2c(-c3ccncc3)cc(-c3ccccc3)cc2-c2ccncc2)cc1-c1ccncc1
InChIInChI=1S/C37H25N5O/c43-37-33(27-6-14-38-15-7-27)24-32(25-34(37)28-8-16-39-17-9-28)42-35(29-10-18-40-19-11-29)22-31(26-4-2-1-3-5-26)23-36(42)30-12-20-41-21-13-30/h1-25H/p+1
InChIKeyOJHCYULWADOTLF-UHFFFAOYSA-O
MW556.65 g/mol
LogP7.58
Rot. Bonds6

About 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol

4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol (PubChem CID 135404283) has the molecular formula C37H26N5O+ and a molecular weight of 556.65 g/mol. Its IUPAC name is 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol.

Molecular Properties

Compound Name4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
PubChem CID135404283
Molecular FormulaC37H26N5O+
Molecular Weight556.65 g/mol
Exact Mass556.21
IUPAC Name4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol
SMILESOc1c(-c2ccncc2)cc(-[n+]2c(-c3ccncc3)cc(-c3ccccc3)cc2-c2ccncc2)cc1-c1ccncc1
InChIInChI=1S/C37H25N5O/c43-37-33(27-6-14-38-15-7-27)24-32(25-34(37)28-8-16-39-17-9-28)42-35(29-10-18-40-19-11-29)22-31(26-4-2-1-3-5-26)23-36(42)30-12-20-41-21-13-30/h1-25H/p+1
InChIKeyOJHCYULWADOTLF-UHFFFAOYSA-O
XLogP7.58
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.65
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-2-ylphenol
CID 135409880
4-(2,6-diphenyl-4-pyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-3-ylphenolate
CID 11734364
2,4,6-tripyridin-4-ylphenol
CID 141364180
1-(4-methoxy-3,5-diphenylphenyl)-2,4,6-triphenylpyridin-1-ium
CID 102227143
2-phenyl-4-(4-pyridin-4-ylpyridin-1-ium-1-yl)phenol
CID 143159211
4-[4-[2,4-diphenyl-5-(4-pyridin-4-ylphenyl)phenyl]phenyl]pyridine
CID 67990612
2-methyl-1,4,6-triphenylpyridin-1-ium
CID 3702073
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
CID 12647559
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133
2,6-diphenyl-4-pyridin-4-ylaniline
CID 11209480
azane;4-phenylpyridine
CID 175775455

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol?
The IUPAC name of 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol (CID 135404283) is 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol.
What is the SMILES notation for 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol?
The canonical SMILES for 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol is Oc1c(-c2ccncc2)cc(-[n+]2c(-c3ccncc3)cc(-c3ccccc3)cc2-c2ccncc2)cc1-c1ccncc1.
What is the InChIKey of 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol?
The InChIKey is OJHCYULWADOTLF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H25N5O/c43-37-33(27-6-14-38-15-7-27)24-32(25-34(37)28-8-16-39-17-9-28)42-35(29-10-18-40-19-11-29)22-31(26-4-2-1-3-5-26)23-36(42)30-12-20-41-21-13-30/h1-25H/p+1.
What are the key properties of 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol?
4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol has a molecular weight of 556.65 g/mol, XLogP of 7.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenyl-2,6-dipyridin-4-ylpyridin-1-ium-1-yl)-2,6-dipyridin-4-ylphenol is sourced from PubChem (CID 135404283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).