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

C108H98BBrN12O2 — CID 159372855

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

8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane (PubChem CID 159372855) has the molecular formula C108H98BBrN12O2 and a molecular weight of 1686.77 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-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane.

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-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane
• PubChem CID: 159372855
• Molecular Formula: C108H98BBrN12O2
• Molecular Weight: 1686.77 g/mol
• Exact Mass: 1684.72
• IUPAC Name: 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane
• SMILES: Brc1ccc2c(c1)c1ncccc1n2-c1ccccc1.C.C.C.C.C.C.C.C.OB(O)c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ncccc6n7-c6ccccc6)ccc54)c3)n2)cc1
• InChI: InChI=1S/C50H32N6.C33H23BN4O2.C17H11BrN2.8CH4/c1-4-14-33(15-5-1)48-52-49(34-16-6-2-7-17-34)54-50(53-48)37-18-12-21-39(30-37)56-43-23-11-10-22-40(43)41-31-35(25-27-44(41)56)36-26-28-45-42(32-36)47-46(24-13-29-51-47)55(45)38-19-8-3-9-20-38;39-34(40)25-18-19-30-28(21-25)27-16-7-8-17-29(27)38(30)26-15-9-14-24(20-26)33-36-31(22-10-3-1-4-11-22)35-32(37-33)23-12-5-2-6-13-23;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;8*1H4
• InChIKey: LJYMCXSEMNNESL-UHFFFAOYSA-N
• XLogP: 27.81
• TPSA: 163.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1686.77
LogP ≤ 5	27.81
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-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane?

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-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane (CID 159372855) is 8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane.

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

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-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane is Brc1ccc2c(c1)c1ncccc1n2-c1ccccc1.C.C.C.C.C.C.C.C.OB(O)c1ccc2c(c1)c1ccccc1n2-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ncccc6n7-c6ccccc6)ccc54)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-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane?

The InChIKey is LJYMCXSEMNNESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N6.C33H23BN4O2.C17H11BrN2.8CH4/c1-4-14-33(15-5-1)48-52-49(34-16-6-2-7-17-34)54-50(53-48)37-18-12-21-39(30-37)56-43-23-11-10-22-40(43)41-31-35(25-27-44(41)56)36-26-28-45-42(32-36)47-46(24-13-29-51-47)55(45)38-19-8-3-9-20-38;39-34(40)25-18-19-30-28(21-25)27-16-7-8-17-29(27)38(30)26-15-9-14-24(20-26)33-36-31(22-10-3-1-4-11-22)35-32(37-33)23-12-5-2-6-13-23;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;8*1H4.

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

8-bromo-5-phenylpyrido[3,2-b]indole;[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane has a molecular weight of 1686.77 g/mol, XLogP of 27.81, 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-3-yl]boronic acid;8-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-phenylpyrido[3,2-b]indole;methane is sourced from PubChem (CID 159372855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).