4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid

C44H32BCl3N4O2 — CID 163457362

IUPAC4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid
SMILESClc1cc(-c2cccc(-c3ccccc3)c2)nc(-c2ccccc2)n1.Clc1cc(Cl)nc(-c2ccccc2)n1.OB(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H15ClN2.C12H11BO2.C10H6Cl2N2/c23-21-15-20(24-22(25-21)17-10-5-2-6-11-17)19-13-7-12-18(14-19)16-8-3-1-4-9-16;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-15H;1-9,14-15H;1-6H
InChIKeyBLPJASDPRDHQDQ-UHFFFAOYSA-N
MW765.94 g/mol
LogP10.61
Rot. Bonds6

About 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid

4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid (PubChem CID 163457362) has the molecular formula C44H32BCl3N4O2 and a molecular weight of 765.94 g/mol. Its IUPAC name is 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid.

Molecular Properties

Compound Name4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid
PubChem CID163457362
Molecular FormulaC44H32BCl3N4O2
Molecular Weight765.94 g/mol
Exact Mass764.17
IUPAC Name4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid
SMILESClc1cc(-c2cccc(-c3ccccc3)c2)nc(-c2ccccc2)n1.Clc1cc(Cl)nc(-c2ccccc2)n1.OB(O)c1cccc(-c2ccccc2)c1
InChIInChI=1S/C22H15ClN2.C12H11BO2.C10H6Cl2N2/c23-21-15-20(24-22(25-21)17-10-5-2-6-11-17)19-13-7-12-18(14-19)16-8-3-1-4-9-16;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-15H;1-9,14-15H;1-6H
InChIKeyBLPJASDPRDHQDQ-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-2,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;4-(3-chlorophenyl)-2,6-diphenylpyrimidine
CID 159075593
[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]boronic acid
CID 156900613
4-chloro-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 118641046
4-chloro-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 158883215
2-chloro-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine;2,4-dichloro-6-(3-phenylphenyl)-1,3,5-triazine;phenylboronic acid
CID 159203578
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
ethane;[3-(3-phenylphenyl)phenyl]boronic acid
CID 143904580
[3-(4-phenylphenyl)phenyl]boronic acid
CID 71235180
4-chloro-6-(3,4-dichlorophenyl)-2-phenylpyrimidine
CID 115914999
9-[3-[6-(3-carbazol-9-ylphenyl)-2-chloropyrimidin-4-yl]phenyl]carbazole;9-[3-[6-(3-carbazol-9-ylphenyl)-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]carbazole;(3-phenylphenyl)boronic acid
CID 162001771
4-chloro-2-(4-chlorophenyl)-6-phenylpyrimidine
CID 582047
2-[3-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]-4-phenyl-6-[3-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 165105131

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid?
The IUPAC name of 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid (CID 163457362) is 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid.
What is the SMILES notation for 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid?
The canonical SMILES for 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid is Clc1cc(-c2cccc(-c3ccccc3)c2)nc(-c2ccccc2)n1.Clc1cc(Cl)nc(-c2ccccc2)n1.OB(O)c1cccc(-c2ccccc2)c1.
What is the InChIKey of 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid?
The InChIKey is BLPJASDPRDHQDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2.C12H11BO2.C10H6Cl2N2/c23-21-15-20(24-22(25-21)17-10-5-2-6-11-17)19-13-7-12-18(14-19)16-8-3-1-4-9-16;14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10;11-8-6-9(12)14-10(13-8)7-4-2-1-3-5-7/h1-15H;1-9,14-15H;1-6H.
What are the key properties of 4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid?
4-chloro-2-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid 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-phenyl-6-(3-phenylphenyl)pyrimidine;4,6-dichloro-2-phenylpyrimidine;(3-phenylphenyl)boronic acid is sourced from PubChem (CID 163457362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).