3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid

C40H41BClK2N2O7P — CID 161036845

IUPAC3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid
SMILESCc1cc(C)c(-c2cccnc2-c2ccccc2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Clc1cccnc1-c1ccccc1.O=[P+]([O-])OOO.[K][K]
InChIInChI=1S/C20H19N.C11H8ClN.C9H13BO2.2K.HO5P/c1-14-12-15(2)19(16(3)13-14)18-10-7-11-21-20(18)17-8-5-4-6-9-17;12-10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-6-4-7(2)9(10(11)12)8(3)5-6;;;1-4-5-6(2)3/h4-13H,1-3H3;1-8H;4-5,11-12H,1-3H3;;;1H
InChIKeyUAJARIQTVWJVEB-UHFFFAOYSA-N
MW817.21 g/mol
LogP7.70
Rot. Bonds6

About 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid

3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid (PubChem CID 161036845) has the molecular formula C40H41BClK2N2O7P and a molecular weight of 817.21 g/mol. Its IUPAC name is 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid.

Molecular Properties

Compound Name3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid
PubChem CID161036845
Molecular FormulaC40H41BClK2N2O7P
Molecular Weight817.21 g/mol
Exact Mass816.17
IUPAC Name3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid
SMILESCc1cc(C)c(-c2cccnc2-c2ccccc2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Clc1cccnc1-c1ccccc1.O=[P+]([O-])OOO.[K][K]
InChIInChI=1S/C20H19N.C11H8ClN.C9H13BO2.2K.HO5P/c1-14-12-15(2)19(16(3)13-14)18-10-7-11-21-20(18)17-8-5-4-6-9-17;12-10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-6-4-7(2)9(10(11)12)8(3)5-6;;;1-4-5-6(2)3/h4-13H,1-3H3;1-8H;4-5,11-12H,1-3H3;;;1H
InChIKeyUAJARIQTVWJVEB-UHFFFAOYSA-N
XLogP7.70
TPSA145.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.21
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluorophenyl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 134225954
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;(4-phenylphenyl)boronic acid
CID 157205212
2-Chloro-5-(trifluoromethyl)pyridine;5,6,7,8-tetrahydronaphthalen-2-ylboronic acid;2-(5,6,7,8-tetrahydronaphthalen-2-yl)-5-(trifluoromethyl)pyridine
CID 161677181
2-(4-Tert-butylnaphthalen-2-yl)-4-chloro-5-(trifluoromethyl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-(4-phenylphenyl)-5-(trifluoromethyl)pyridine;methane;(4-phenylphenyl)boronic acid
CID 164958549
2-[4-[2-[3-Chloro-5-[2-[4-[5-(4-fluoro-6-methylcyclohexa-2,4-dien-1-yl)-4-methyl-2-pyridinyl]phenyl]phenyl]phenyl]phenyl]phenyl]-5-(4-fluorophenyl)-4-methylpyridine
CID 167196599
N-(4-chlorophenyl)-1-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-N-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352441
N-(4-chlorophenyl)-N-[[3-(3,4,5-trimethylphenyl)phenyl]methyl]-1-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]piperidin-4-amine
CID 21352447
4-Tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-3,4-dihydropyridin-2-yl)phenyl]phenyl]-5-chlorophenyl]phenyl]phenyl]pyridine
CID 122487664
4-Tert-butyl-2-[4-[2-[3-[2-[4-(4-tert-butyl-2-pyridinyl)phenyl]phenyl]-5-chlorophenyl]phenyl]phenyl]pyridine
CID 122487705
5-[2-[3-Chloro-5-[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenylpyridine
CID 126638823
5-[2-[3-Chloro-5-[2-(6-phenyl-3-pyridinyl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]-2-phenylpyridine
CID 126638824
2-[4-[2-[3-Chloro-5-[2-(4-pyridin-2-ylcyclohexa-1,3-dien-1-yl)phenyl]phenyl]phenyl]phenyl]pyridine
CID 126638875

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid?
The IUPAC name of 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid (CID 161036845) is 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid.
What is the SMILES notation for 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid?
The canonical SMILES for 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid is Cc1cc(C)c(-c2cccnc2-c2ccccc2)c(C)c1.Cc1cc(C)c(B(O)O)c(C)c1.Clc1cccnc1-c1ccccc1.O=[P+]([O-])OOO.[K][K].
What is the InChIKey of 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid?
The InChIKey is UAJARIQTVWJVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N.C11H8ClN.C9H13BO2.2K.HO5P/c1-14-12-15(2)19(16(3)13-14)18-10-7-11-21-20(18)17-8-5-4-6-9-17;12-10-7-4-8-13-11(10)9-5-2-1-3-6-9;1-6-4-7(2)9(10(11)12)8(3)5-6;;;1-4-5-6(2)3/h4-13H,1-3H3;1-8H;4-5,11-12H,1-3H3;;;1H.
What are the key properties of 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid?
3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid has a molecular weight of 817.21 g/mol, XLogP of 7.70, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-phenylpyridine;oxido-oxo-(trioxidanyl)phosphanium;2-phenyl-3-(2,4,6-trimethylphenyl)pyridine;potassiopotassium;(2,4,6-trimethylphenyl)boronic acid is sourced from PubChem (CID 161036845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).