3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine

C48H36B2N4 — CID 140874261

About 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine

3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine (PubChem CID 140874261) has the molecular formula C48H36B2N4 and a molecular weight of 690.47 g/mol. Its IUPAC name is 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine.

Molecular Properties

• Compound Name: 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine
• PubChem CID: 140874261
• Molecular Formula: C48H36B2N4
• Molecular Weight: 690.47 g/mol
• Exact Mass: 690.31
• IUPAC Name: 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine
• SMILES: c1ccc(B2N(c3ccccc3)B(c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)N(c3ccccc3)N2c2ccccc2)cc1
• InChI: InChI=1S/C48H36B2N4/c1-5-21-39(22-6-1)49-52(41-24-7-2-8-25-41)50(54(43-28-11-4-12-29-43)53(49)42-26-9-3-10-27-42)40-23-17-19-37(35-40)38-20-18-30-44(36-38)51-47-33-15-13-31-45(47)46-32-14-16-34-48(46)51/h1-36H
• InChIKey: BFFYETQFTHVAHG-UHFFFAOYSA-N
• XLogP: 9.99
• TPSA: 14.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.47
LogP ≤ 5	9.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine?

The IUPAC name of 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine (CID 140874261) is 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine.

What is the SMILES notation for 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine?

The canonical SMILES for 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine is c1ccc(B2N(c3ccccc3)B(c3cccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)c3)N(c3ccccc3)N2c2ccccc2)cc1.

What is the InChIKey of 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine?

The InChIKey is BFFYETQFTHVAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36B2N4/c1-5-21-39(22-6-1)49-52(41-24-7-2-8-25-41)50(54(43-28-11-4-12-29-43)53(49)42-26-9-3-10-27-42)40-23-17-19-37(35-40)38-20-18-30-44(36-38)51-47-33-15-13-31-45(47)46-32-14-16-34-48(46)51/h1-36H.

What are the key properties of 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine?

3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine has a molecular weight of 690.47 g/mol, XLogP of 9.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-carbazol-9-ylphenyl)phenyl]-1,2,4,5-tetraphenyl-1,2,4,3,5-triazadiborolidine is sourced from PubChem (CID 140874261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).