9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline

C80H58BBrN10O2 — CID 159344307

About 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline

9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline (PubChem CID 159344307) has the molecular formula C80H58BBrN10O2 and a molecular weight of 1282.13 g/mol. Its IUPAC name is 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline
• PubChem CID: 159344307
• Molecular Formula: C80H58BBrN10O2
• Molecular Weight: 1282.13 g/mol
• Exact Mass: 1280.40
• IUPAC Name: 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline
• SMILES: Brc1ccc2nc3c(ccc4cccnc43)cc2c1.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5nc6c(ccc7cccnc76)cc5c4)c3)n2)cc1
• InChI: InChI=1S/C37H23N5.C27H26BN3O2.C16H9BrN2/c1-3-9-25(10-4-1)35-40-36(26-11-5-2-6-12-26)42-37(41-35)30-14-7-13-27(21-30)28-18-19-32-31(22-28)23-29-17-16-24-15-8-20-38-33(24)34(29)39-32;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;17-13-5-6-14-12(9-13)8-11-4-3-10-2-1-7-18-15(10)16(11)19-14/h1-23H;5-18H,1-4H3;1-9H
• InChIKey: LGNHRLJMVRAUNX-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 147.36 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1282.13
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline (CID 159344307) is 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline.

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

The canonical SMILES for 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline is Brc1ccc2nc3c(ccc4cccnc43)cc2c1.CC1(C)OB(c2cccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)OC1(C)C.c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5nc6c(ccc7cccnc76)cc5c4)c3)n2)cc1.

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

The InChIKey is LGNHRLJMVRAUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5.C27H26BN3O2.C16H9BrN2/c1-3-9-25(10-4-1)35-40-36(26-11-5-2-6-12-26)42-37(41-35)30-14-7-13-27(21-30)28-18-19-32-31(22-28)23-29-17-16-24-15-8-20-38-33(24)34(29)39-32;1-26(2)27(3,4)33-28(32-26)22-17-11-16-21(18-22)25-30-23(19-12-7-5-8-13-19)29-24(31-25)20-14-9-6-10-15-20;17-13-5-6-14-12(9-13)8-11-4-3-10-2-1-7-18-15(10)16(11)19-14/h1-23H;5-18H,1-4H3;1-9H.

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

9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 1282.13 g/mol, XLogP of 18.66, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 9-bromobenzo[b][1,10]phenanthroline;2,4-diphenyl-6-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine;9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 159344307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).