[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane

C51H34BN5 — CID 123178627

About [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane

[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane (PubChem CID 123178627) has the molecular formula C51H34BN5 and a molecular weight of 727.68 g/mol. Its IUPAC name is [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane.

Molecular Properties

• Compound Name: [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane
• PubChem CID: 123178627
• Molecular Formula: C51H34BN5
• Molecular Weight: 727.68 g/mol
• Exact Mass: 727.29
• IUPAC Name: [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane
• SMILES: c1ccc(B(c2ccccc2)c2ccc3c(c2)c2ccc4c5ccccc5n(-c5ccccc5)c4c2n3-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H34BN5/c1-6-18-35(19-7-1)49-53-50(36-20-8-2-9-21-36)55-51(54-49)57-46-33-30-39(52(37-22-10-3-11-23-37)38-24-12-4-13-25-38)34-44(46)43-32-31-42-41-28-16-17-29-45(41)56(47(42)48(43)57)40-26-14-5-15-27-40/h1-34H
• InChIKey: ZZNNWMUSCLFYSI-UHFFFAOYSA-N
• XLogP: 9.92
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.68
LogP ≤ 5	9.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane?

The IUPAC name of [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane (CID 123178627) is [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane.

What is the SMILES notation for [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane?

The canonical SMILES for [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane is c1ccc(B(c2ccccc2)c2ccc3c(c2)c2ccc4c5ccccc5n(-c5ccccc5)c4c2n3-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane?

The InChIKey is ZZNNWMUSCLFYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34BN5/c1-6-18-35(19-7-1)49-53-50(36-20-8-2-9-21-36)55-51(54-49)57-46-33-30-39(52(37-22-10-3-11-23-37)38-24-12-4-13-25-38)34-44(46)43-32-31-42-41-28-16-17-29-45(41)56(47(42)48(43)57)40-26-14-5-15-27-40/h1-34H.

What are the key properties of [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane?

[12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane has a molecular weight of 727.68 g/mol, XLogP of 9.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [12-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenylindolo[2,3-a]carbazol-3-yl]-diphenylborane is sourced from PubChem (CID 123178627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).