1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

C96H76BBrN6O4P2 — CID 157052499

About 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine

1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 157052499) has the molecular formula C96H76BBrN6O4P2 and a molecular weight of 1530.37 g/mol. Its IUPAC name is 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 157052499
• Molecular Formula: C96H76BBrN6O4P2
• Molecular Weight: 1530.37 g/mol
• Exact Mass: 1528.47
• IUPAC Name: 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: CC1(C)OB(c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1
• InChI: InChI=1S/C45H32N3OP.C33H30BN3O2.C18H14BrOP/c49-50(40-20-9-3-10-21-40,41-22-11-4-12-23-41)42-30-28-34(29-31-42)33-24-26-35(27-25-33)38-18-13-19-39(32-38)45-47-43(36-14-5-1-6-15-36)46-44(48-45)37-16-7-2-8-17-37;1-32(2)33(3,4)39-34(38-32)28-20-18-23(19-21-28)26-16-11-17-27(22-26)31-36-29(24-12-7-5-8-13-24)35-30(37-31)25-14-9-6-10-15-25;19-15-11-13-18(14-12-15)21(20,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-32H;5-22H,1-4H3;1-14H
• InChIKey: AAJIJNNUJXQNKN-UHFFFAOYSA-N
• XLogP: 20.77
• TPSA: 129.94 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1530.37
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine (CID 157052499) is 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is CC1(C)OB(c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)OC1(C)C.O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1.O=P(c1ccccc1)(c1ccccc1)c1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is AAJIJNNUJXQNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H32N3OP.C33H30BN3O2.C18H14BrOP/c49-50(40-20-9-3-10-21-40,41-22-11-4-12-23-41)42-30-28-34(29-31-42)33-24-26-35(27-25-33)38-18-13-19-39(32-38)45-47-43(36-14-5-1-6-15-36)46-44(48-45)37-16-7-2-8-17-37;1-32(2)33(3,4)39-34(38-32)28-20-18-23(19-21-28)26-16-11-17-27(22-26)31-36-29(24-12-7-5-8-13-24)35-30(37-31)25-14-9-6-10-15-25;19-15-11-13-18(14-12-15)21(20,16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-32H;5-22H,1-4H3;1-14H.

What are the key properties of 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine?

1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 1530.37 g/mol, XLogP of 20.77, 16 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-diphenylphosphorylbenzene;2-[3-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 157052499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).