4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline

C54H35Br2N3Si — CID 162769048

About 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline

4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline (PubChem CID 162769048) has the molecular formula C54H35Br2N3Si and a molecular weight of 913.79 g/mol. Its IUPAC name is 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline
• PubChem CID: 162769048
• Molecular Formula: C54H35Br2N3Si
• Molecular Weight: 913.79 g/mol
• Exact Mass: 911.10
• IUPAC Name: 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline
• SMILES: Brc1ccccc1N1c2ccccc2[Si](c2ccccc2)(c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c2cccc(Br)c21
• InChI: InChI=1S/C54H35Br2N3Si/c55-44-23-7-11-28-50(44)59-51-29-12-13-30-52(51)60(38-17-2-1-3-18-38,53-31-15-24-45(56)54(53)59)39-19-14-16-36(34-39)57-48-27-10-6-22-42(48)43-35-37(32-33-49(43)57)58-46-25-8-4-20-40(46)41-21-5-9-26-47(41)58/h1-35H
• InChIKey: DEJAAOUVDIBJLW-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.79
LogP ≤ 5	12.57
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 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline?

The IUPAC name of 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline (CID 162769048) is 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline.

What is the SMILES notation for 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline?

The canonical SMILES for 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline is Brc1ccccc1N1c2ccccc2[Si](c2ccccc2)(c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)c2cccc(Br)c21.

What is the InChIKey of 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline?

The InChIKey is DEJAAOUVDIBJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35Br2N3Si/c55-44-23-7-11-28-50(44)59-51-29-12-13-30-52(51)60(38-17-2-1-3-18-38,53-31-15-24-45(56)54(53)59)39-19-14-16-36(34-39)57-48-27-10-6-22-42(48)43-35-37(32-33-49(43)57)58-46-25-8-4-20-40(46)41-21-5-9-26-47(41)58/h1-35H.

What are the key properties of 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline?

4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline has a molecular weight of 913.79 g/mol, XLogP of 12.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-5-(2-bromophenyl)-10-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-10-phenylbenzo[b][1,4]benzazasiline is sourced from PubChem (CID 162769048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).