3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole

C63H41N3Si — CID 156626531

About 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole

3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole (PubChem CID 156626531) has the molecular formula C63H41N3Si and a molecular weight of 868.13 g/mol. Its IUPAC name is 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole.

Molecular Properties

• Compound Name: 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole
• PubChem CID: 156626531
• Molecular Formula: C63H41N3Si
• Molecular Weight: 868.13 g/mol
• Exact Mass: 867.31
• IUPAC Name: 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(ccc6c7ccccc7n(-c7cccc(-c8cccnc8)c7)c56)c4)cc32)cc1
• InChI: InChI=1S/C63H41N3Si/c1-3-18-49(19-4-1)67(50-20-5-2-6-21-50)61-27-12-9-24-54(61)55-32-28-44(40-62(55)67)43-30-35-60-57(39-43)53-23-8-10-25-58(53)65(60)48-31-34-51-45(38-48)29-33-56-52-22-7-11-26-59(52)66(63(51)56)47-17-13-15-42(37-47)46-16-14-36-64-41-46/h1-41H
• InChIKey: DFYTVHUJWGIKCG-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.13
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole?

The IUPAC name of 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole (CID 156626531) is 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole.

What is the SMILES notation for 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole?

The canonical SMILES for 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole is c1ccc([Si]2(c3ccccc3)c3ccccc3-c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c(ccc6c7ccccc7n(-c7cccc(-c8cccnc8)c7)c56)c4)cc32)cc1.

What is the InChIKey of 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole?

The InChIKey is DFYTVHUJWGIKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3Si/c1-3-18-49(19-4-1)67(50-20-5-2-6-21-50)61-27-12-9-24-54(61)55-32-28-44(40-62(55)67)43-30-35-60-57(39-43)53-23-8-10-25-58(53)65(60)48-31-34-51-45(38-48)29-33-56-52-22-7-11-26-59(52)66(63(51)56)47-17-13-15-42(37-47)46-16-14-36-64-41-46/h1-41H.

What are the key properties of 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole?

3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole has a molecular weight of 868.13 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)carbazol-9-yl]-11-(3-pyridin-3-ylphenyl)benzo[a]carbazole is sourced from PubChem (CID 156626531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).