4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol

C29H20BrClNO+ — CID 156757102

IUPAC4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol
SMILESOc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C29H19BrClNO/c30-24-13-11-22(12-14-24)28-18-23(20-7-3-1-4-8-20)17-27(21-9-5-2-6-10-21)32(28)25-15-16-29(33)26(31)19-25/h1-19H/p+1
InChIKeyXUCBHODFONTOCZ-UHFFFAOYSA-O
MW513.84 g/mol
LogP8.09
Rot. Bonds4

About 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol

4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol (PubChem CID 156757102) has the molecular formula C29H20BrClNO+ and a molecular weight of 513.84 g/mol. Its IUPAC name is 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol.

Molecular Properties

Compound Name4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol
PubChem CID156757102
Molecular FormulaC29H20BrClNO+
Molecular Weight513.84 g/mol
Exact Mass512.04
IUPAC Name4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol
SMILESOc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccc(Br)cc2)cc1Cl
InChIInChI=1S/C29H19BrClNO/c30-24-13-11-22(12-14-24)28-18-23(20-7-3-1-4-8-20)17-27(21-9-5-2-6-10-21)32(28)25-15-16-29(33)26(31)19-25/h1-19H/p+1
InChIKeyXUCBHODFONTOCZ-UHFFFAOYSA-O
XLogP8.09
TPSA24.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.84
LogP ≤ 58.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-4-[2-(4-chlorophenyl)-4,6-diphenylpyridin-1-ium-1-yl]phenol
CID 156757104
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
3-(2,4,6-triphenylpyridin-1-ium-1-yl)phenol perchlorate
CID 12647559
1-(4-bromophenyl)-3-[4-[4-[3-(4-bromophenyl)-5-(4-phenylphenyl)phenyl]phenyl]phenyl]-5-(4-phenylphenyl)benzene
CID 102428633
tert-butyl N-[4-[1-(4-bromophenyl)-2,6-diphenylpyridin-1-ium-4-yl]phenyl]carbamate
CID 155772901
4-(2,4,6-triphenylpyridin-1-ium-1-yl)benzoic acid
CID 3720319
2-bromo-6-phenylnaphthalene;2-hydroxy-5-phenylbenzaldehyde
CID 159798770
2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 135121618
1,1'-biphenyl;2-chlorophenol
CID 174555563
2-hydroxy-4-(2-methyl-4,6-diphenylpyridin-1-ium-1-yl)benzoic acid perchlorate
CID 10504949
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
oxido(trioxo)rhenium;1,2,4,6-tetraphenylpyridin-1-ium
CID 21324133

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol?
The IUPAC name of 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol (CID 156757102) is 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol.
What is the SMILES notation for 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol?
The canonical SMILES for 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol is Oc1ccc(-[n+]2c(-c3ccccc3)cc(-c3ccccc3)cc2-c2ccc(Br)cc2)cc1Cl.
What is the InChIKey of 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol?
The InChIKey is XUCBHODFONTOCZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H19BrClNO/c30-24-13-11-22(12-14-24)28-18-23(20-7-3-1-4-8-20)17-27(21-9-5-2-6-10-21)32(28)25-15-16-29(33)26(31)19-25/h1-19H/p+1.
What are the key properties of 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol?
4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol has a molecular weight of 513.84 g/mol, XLogP of 8.09, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-bromophenyl)-4,6-diphenylpyridin-1-ium-1-yl]-2-chlorophenol is sourced from PubChem (CID 156757102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).