4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine

C44H32BCl3N4O2 — CID 159075593

IUPAC4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine
SMILESClc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2.C16H11ClN2.C6H6BClO2/c23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;8-6-3-1-2-5(4-6)7(9)10/h1-15H;1-11H;1-4,9-10H
InChIKeyKAFAWHIMORXKJC-UHFFFAOYSA-N
MW765.94 g/mol
LogP10.61
Rot. Bonds6

About 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine

4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine (PubChem CID 159075593) has the molecular formula C44H32BCl3N4O2 and a molecular weight of 765.94 g/mol. Its IUPAC name is 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine
PubChem CID159075593
Molecular FormulaC44H32BCl3N4O2
Molecular Weight765.94 g/mol
Exact Mass764.17
IUPAC Name4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine
SMILESClc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cccc(Cl)c1
InChIInChI=1S/C22H15ClN2.C16H11ClN2.C6H6BClO2/c23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;8-6-3-1-2-5(4-6)7(9)10/h1-15H;1-11H;1-4,9-10H
InChIKeyKAFAWHIMORXKJC-UHFFFAOYSA-N
XLogP10.61
TPSA92.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.94
LogP ≤ 510.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid
CID 163457362
4-chloro-2-(3-chlorophenyl)-6-(4-phenylphenyl)pyrimidine
CID 171832705
[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
CID 156900613
2-[3-(3-chlorophenyl)phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine
CID 169004297
4-chloro-2-(4-chlorophenyl)-6-phenylpyrimidine
CID 582047
4-chloro-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158883215
2,4-bis(3-chlorophenyl)-6-(3-phenylphenyl)-1,3,5-triazine;2-chloro-4,6-bis(3-chlorophenyl)-1,3,5-triazine;(3-phenylphenyl)boronic acid
CID 161053380
4-(3-chlorophenyl)-6-(4-methoxyphenyl)-2-phenylpyrimidine
CID 131698334
2-(4-bromophenyl)-4-chloro-6-phenylpyrimidine;4-chloro-2-(3-chlorophenyl)-6-phenylpyrimidine;4-chloro-2-(3-methylphenyl)-6-phenylpyrimidine
CID 139269948
4-chloro-6-(3,4-dichlorophenyl)-2-phenylpyrimidine
CID 115914999
4-chloro-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 118641046
2-(1-benzothiophen-2-yl)-4-(3-chlorophenyl)-6-phenyl-1,3,5-triazine;2-(1-benzothiophen-2-yl)-4-chloro-6-phenyl-1,3,5-triazine;(3-chlorophenyl)boronic acid
CID 161043432

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine (CID 159075593) is 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine is Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1cccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cccc(Cl)c1.
What is the InChIKey of 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine?
The InChIKey is KAFAWHIMORXKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2.C16H11ClN2.C6H6BClO2/c23-19-13-7-12-18(14-19)21-15-20(16-8-3-1-4-9-16)24-22(25-21)17-10-5-2-6-11-17;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;8-6-3-1-2-5(4-6)7(9)10/h1-15H;1-11H;1-4,9-10H.
What are the key properties of 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine?
4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine has a molecular weight of 765.94 g/mol, XLogP of 10.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 159075593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).