1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate

C32H27NO2 — CID 3496825

IUPAC1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccccc3O)c(-c3ccc(C)cc3)c2[O-])cc1
InChIInChI=1S/C32H27NO2/c1-21-8-14-24(15-9-21)27-20-29(25-16-10-22(2)11-17-25)33(28-6-4-5-7-30(28)34)31(32(27)35)26-18-12-23(3)13-19-26/h4-20H,1-3H3,(H-,34,35)
InChIKeyXXPBOMACSRRLGG-UHFFFAOYSA-N
MW457.57 g/mol
LogP6.67
Rot. Bonds4

About 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate

1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate (PubChem CID 3496825) has the molecular formula C32H27NO2 and a molecular weight of 457.57 g/mol. Its IUPAC name is 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate.

Molecular Properties

Compound Name1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
PubChem CID3496825
Molecular FormulaC32H27NO2
Molecular Weight457.57 g/mol
Exact Mass457.20
IUPAC Name1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
SMILESCc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccccc3O)c(-c3ccc(C)cc3)c2[O-])cc1
InChIInChI=1S/C32H27NO2/c1-21-8-14-24(15-9-21)27-20-29(25-16-10-22(2)11-17-25)33(28-6-4-5-7-30(28)34)31(32(27)35)26-18-12-23(3)13-19-26/h4-20H,1-3H3,(H-,34,35)
InChIKeyXXPBOMACSRRLGG-UHFFFAOYSA-N
XLogP6.67
TPSA47.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.57
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxynaphthalen-1-yl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate
CID 3800412
2-methyl-1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium perchlorate
CID 12627142
4-[1-(4-methylphenyl)-4-[4-[1-(4-methylphenyl)-2-phenyl-6-(4-sulfophenyl)pyridin-1-ium-4-yl]phenyl]-6-phenylpyridin-1-ium-2-yl]benzenesulfonic acid
CID 3698598
4-methylbenzenesulfonate;4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol
CID 11146226
2-hydroxy-3-(4-methylphenyl)cyclohepta-2,4,6-trien-1-one
CID 146178966
1-(4-methylphenyl)-4,6-diphenylpyridin-1-ium-2-carboxylic acid
CID 3730818
2-[3-(4-methylphenyl)phenyl]phenol
CID 123237634
2,3-bis(4-methylphenyl)phenol
CID 175749747
4-[2,4,6-tris(4-methylphenyl)pyridin-1-ium-1-yl]benzoate
CID 3449593
4-(4-methylphenyl)-2,6-diphenyl-1-pyridin-2-ylpyridin-1-ium perchlorate
CID 12627150
2-(4-methylpyridin-1-ium-1-yl)-4-phenylphenol
CID 22983418
2-(4-methyl-2-phenylphenyl)phenol
CID 11368967

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
The IUPAC name of 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate (CID 3496825) is 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate.
What is the SMILES notation for 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
The canonical SMILES for 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate is Cc1ccc(-c2cc(-c3ccc(C)cc3)[n+](-c3ccccc3O)c(-c3ccc(C)cc3)c2[O-])cc1.
What is the InChIKey of 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
The InChIKey is XXPBOMACSRRLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27NO2/c1-21-8-14-24(15-9-21)27-20-29(25-16-10-22(2)11-17-25)33(28-6-4-5-7-30(28)34)31(32(27)35)26-18-12-23(3)13-19-26/h4-20H,1-3H3,(H-,34,35).
What are the key properties of 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate?
1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate has a molecular weight of 457.57 g/mol, XLogP of 6.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxyphenyl)-2,4,6-tris(4-methylphenyl)pyridin-1-ium-3-olate is sourced from PubChem (CID 3496825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).