4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole

C54H36N2Si — CID 171458071

About 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole

4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole (PubChem CID 171458071) has the molecular formula C54H36N2Si and a molecular weight of 740.98 g/mol. Its IUPAC name is 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole.

Molecular Properties

• Compound Name: 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole
• PubChem CID: 171458071
• Molecular Formula: C54H36N2Si
• Molecular Weight: 740.98 g/mol
• Exact Mass: 740.26
• IUPAC Name: 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole
• SMILES: c1ccc(-c2cccc3c2c2ccccc2n3-c2cccc3c2c2ccccc2n3-c2cccc([Si]3(c4ccccc4)c4ccccc4-c4ccccc43)c2)cc1
• InChI: InChI=1S/C54H36N2Si/c1-3-18-37(19-4-1)41-28-16-31-48-53(41)44-26-7-12-30-47(44)56(48)50-33-17-32-49-54(50)45-27-8-11-29-46(45)55(49)38-20-15-23-40(36-38)57(39-21-5-2-6-22-39)51-34-13-9-24-42(51)43-25-10-14-35-52(43)57/h1-36H
• InChIKey: IPPBEHOEAVYDOH-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.98
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole?

The IUPAC name of 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole (CID 171458071) is 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole.

What is the SMILES notation for 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole?

The canonical SMILES for 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole is c1ccc(-c2cccc3c2c2ccccc2n3-c2cccc3c2c2ccccc2n3-c2cccc([Si]3(c4ccccc4)c4ccccc4-c4ccccc43)c2)cc1.

What is the InChIKey of 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole?

The InChIKey is IPPBEHOEAVYDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N2Si/c1-3-18-37(19-4-1)41-28-16-31-48-53(41)44-26-7-12-30-47(44)56(48)50-33-17-32-49-54(50)45-27-8-11-29-46(45)55(49)38-20-15-23-40(36-38)57(39-21-5-2-6-22-39)51-34-13-9-24-42(51)43-25-10-14-35-52(43)57/h1-36H.

What are the key properties of 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole?

4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole has a molecular weight of 740.98 g/mol, XLogP of 10.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-9-[9-[3-(5-phenylbenzo[b][1]benzosilol-5-yl)phenyl]carbazol-4-yl]carbazole is sourced from PubChem (CID 171458071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).