2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

C114H87B2BrCl2N6O4 — CID 157399727

About 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 157399727) has the molecular formula C114H87B2BrCl2N6O4 and a molecular weight of 1777.42 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
• PubChem CID: 157399727
• Molecular Formula: C114H87B2BrCl2N6O4
• Molecular Weight: 1777.42 g/mol
• Exact Mass: 1774.55
• IUPAC Name: 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
• SMILES: Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)ccc21.CC1(C)c2ccccc2-c2cc(B(O)O)ccc21.Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c1.OB(O)c1cccc(Cl)c1
• InChI: InChI=1S/C43H32N2.C28H19ClN2.C22H15BrN2.C15H15BO2.C6H6BClO2/c1-43(2)38-22-10-9-21-36(38)37-27-34(23-24-39(37)43)32-18-11-17-31(25-32)33-19-12-20-35(26-33)42-44-40(29-13-5-3-6-14-29)28-41(45-42)30-15-7-4-8-16-30;29-25-16-8-14-23(18-25)22-13-7-15-24(17-22)28-30-26(20-9-3-1-4-10-20)19-27(31-28)21-11-5-2-6-12-21;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;1-15(2)13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15;8-6-3-1-2-5(4-6)7(9)10/h3-28H,1-2H3;1-19H;1-15H;3-9,17-18H,1-2H3;1-4,9-10H
• InChIKey: BMZSZNVPCGOXKA-UHFFFAOYSA-N
• XLogP: 26.85
• TPSA: 158.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1777.42
LogP ≤ 5	26.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 157399727) is 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is Brc1cccc(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.CC1(C)c2ccccc2-c2cc(-c3cccc(-c4cccc(-c5nc(-c6ccccc6)cc(-c6ccccc6)n5)c4)c3)ccc21.CC1(C)c2ccccc2-c2cc(B(O)O)ccc21.Clc1cccc(-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)c1.OB(O)c1cccc(Cl)c1.

What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

The InChIKey is BMZSZNVPCGOXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H32N2.C28H19ClN2.C22H15BrN2.C15H15BO2.C6H6BClO2/c1-43(2)38-22-10-9-21-36(38)37-27-34(23-24-39(37)43)32-18-11-17-31(25-32)33-19-12-20-35(26-33)42-44-40(29-13-5-3-6-14-29)28-41(45-42)30-15-7-4-8-16-30;29-25-16-8-14-23(18-25)22-13-7-15-24(17-22)28-30-26(20-9-3-1-4-10-20)19-27(31-28)21-11-5-2-6-12-21;23-19-13-7-12-18(14-19)22-24-20(16-8-3-1-4-9-16)15-21(25-22)17-10-5-2-6-11-17;1-15(2)13-6-4-3-5-11(13)12-9-10(16(17)18)7-8-14(12)15;8-6-3-1-2-5(4-6)7(9)10/h3-28H,1-2H3;1-19H;1-15H;3-9,17-18H,1-2H3;1-4,9-10H.

What are the key properties of 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine?

2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 1777.42 g/mol, XLogP of 26.85, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-4,6-diphenylpyrimidine;(3-chlorophenyl)boronic acid;2-[3-(3-chlorophenyl)phenyl]-4,6-diphenylpyrimidine;(9,9-dimethylfluoren-3-yl)boronic acid;2-[3-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 157399727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).