8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole

C100H66BBrN12O2 — CID 157444501

About 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole

8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole (PubChem CID 157444501) has the molecular formula C100H66BBrN12O2 and a molecular weight of 1558.43 g/mol. Its IUPAC name is 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole
• PubChem CID: 157444501
• Molecular Formula: C100H66BBrN12O2
• Molecular Weight: 1558.43 g/mol
• Exact Mass: 1556.47
• IUPAC Name: 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole
• SMILES: Brc1ccc2c(c1)c1ncccc1n2-c1ccccc1.OB(O)c1cccc2c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cccc(-c6ccc7c(c6)c6ncccc6n7-c6ccccc6)c54)c3)n2)cc1
• InChI: InChI=1S/C50H32N6.C33H23BN4O2.C17H11BrN2/c1-4-15-33(16-5-1)48-52-49(34-17-6-2-7-18-34)54-50(53-48)36-19-12-22-38(31-36)56-43-26-11-10-23-40(43)41-25-13-24-39(47(41)56)35-28-29-44-42(32-35)46-45(27-14-30-51-46)55(44)37-20-8-3-9-21-37;39-34(40)28-19-10-18-27-26-17-7-8-20-29(26)38(30(27)28)25-16-9-15-24(21-25)33-36-31(22-11-3-1-4-12-22)35-32(37-33)23-13-5-2-6-14-23;18-12-8-9-15-14(11-12)17-16(7-4-10-19-17)20(15)13-5-2-1-3-6-13/h1-32H;1-21,39-40H;1-11H
• InChIKey: BSBFAZWWCSYUHP-UHFFFAOYSA-N
• XLogP: 22.72
• TPSA: 163.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1558.43
LogP ≤ 5	22.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole?

The IUPAC name of 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole (CID 157444501) is 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole.

What is the SMILES notation for 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole?

The canonical SMILES for 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole is Brc1ccc2c(c1)c1ncccc1n2-c1ccccc1.OB(O)c1cccc2c3ccccc3n(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)c12.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cccc(-c6ccc7c(c6)c6ncccc6n7-c6ccccc6)c54)c3)n2)cc1.

What is the InChIKey of 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole?

The InChIKey is BSBFAZWWCSYUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6.C33H23BN4O2.C17H11BrN2/c1-4-15-33(16-5-1)48-52-49(34-17-6-2-7-18-34)54-50(53-48)36-19-12-22-38(31-36)56-43-26-11-10-23-40(43)41-25-13-24-39(47(41)56)35-28-29-44-42(32-35)46-45(27-14-30-51-46)55(44)37-20-8-3-9-21-37;39-34(40)28-19-10-18-27-26-17-7-8-20-29(26)38(30(27)28)25-16-9-15-24(21-25)33-36-31(22-11-3-1-4-12-22)35-32(37-33)23-13-5-2-6-14-23;18-12-8-9-15-14(11-12)17-16(7-4-10-19-17)20(15)13-5-2-1-3-6-13/h1-32H;1-21,39-40H;1-11H.

What are the key properties of 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole?

8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole has a molecular weight of 1558.43 g/mol, XLogP of 22.72, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-1-yl]-5-phenylpyrido[3,2-b]indole is sourced from PubChem (CID 157444501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).