2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

C97H71BBrN9O2 — CID 157236495

About 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 157236495) has the molecular formula C97H71BBrN9O2 and a molecular weight of 1485.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• PubChem CID: 157236495
• Molecular Formula: C97H71BBrN9O2
• Molecular Weight: 1485.41 g/mol
• Exact Mass: 1483.50
• IUPAC Name: 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline
• SMILES: Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3ccc4ccc5ccc(-c6ccccc6)nc5c4n3)cc2)OC1(C)C.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C46H30N4.C30H27BN2O2.C21H14BrN3/c1-4-10-33(11-5-1)40-28-26-37-24-25-38-27-29-41(48-45(38)44(37)47-40)35-20-16-31(17-21-35)32-18-22-36(23-19-32)43-30-42(34-12-6-2-7-13-34)49-46(50-43)39-14-8-3-9-15-39;1-29(2)30(3,4)35-31(34-29)24-16-12-21(13-17-24)26-19-15-23-11-10-22-14-18-25(20-8-6-5-7-9-20)32-27(22)28(23)33-26;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-30H;5-19H,1-4H3;1-14H
• InChIKey: AURUFIDNLAQLML-UHFFFAOYSA-N
• XLogP: 23.63
• TPSA: 134.47 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.41
LogP ≤ 5	23.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The IUPAC name of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline (CID 157236495) is 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is Brc1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.CC1(C)OB(c2ccc(-c3ccc4ccc5ccc(-c6ccccc6)nc5c4n3)cc2)OC1(C)C.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

The InChIKey is AURUFIDNLAQLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4.C30H27BN2O2.C21H14BrN3/c1-4-10-33(11-5-1)40-28-26-37-24-25-38-27-29-41(48-45(38)44(37)47-40)35-20-16-31(17-21-35)32-18-22-36(23-19-32)43-30-42(34-12-6-2-7-13-34)49-46(50-43)39-14-8-3-9-15-39;1-29(2)30(3,4)35-31(34-29)24-16-12-21(13-17-24)26-19-15-23-11-10-22-14-18-25(20-8-6-5-7-9-20)32-27(22)28(23)33-26;22-18-13-11-17(12-14-18)21-24-19(15-7-3-1-4-8-15)23-20(25-21)16-9-5-2-6-10-16/h1-30H;5-19H,1-4H3;1-14H.

What are the key properties of 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline?

2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 1485.41 g/mol, XLogP of 23.63, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline;2-phenyl-9-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 157236495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).