2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline

C56H42N2Si — CID 164756570

About 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline

2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline (PubChem CID 164756570) has the molecular formula C56H42N2Si and a molecular weight of 776.08 g/mol. Its IUPAC name is 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline
• PubChem CID: 164756570
• Molecular Formula: C56H42N2Si
• Molecular Weight: 776.08 g/mol
• Exact Mass: 775.34
• IUPAC Name: 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(N3c4ccccc4[Si](C)(C)c4cc(-n5c6ccccc6c6cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)ccc65)ccc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C56H42N2Si/c1-59(2)54-31-15-14-30-52(54)58(44-25-16-24-42(36-44)39-18-6-3-7-19-39)53-35-33-45(38-55(53)59)57-50-29-13-12-26-48(50)49-37-43(32-34-51(49)57)56-46(40-20-8-4-9-21-40)27-17-28-47(56)41-22-10-5-11-23-41/h3-38H,1-2H3/i3D,6D,7D,18D,19D
• InChIKey: YYMRUNKNELIZLK-NDEWOLMUSA-N
• XLogP: 14.06
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.08
LogP ≤ 5	14.06
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 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline?

The IUPAC name of 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline (CID 164756570) is 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline.

What is the SMILES notation for 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline?

The canonical SMILES for 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline is [2H]c1c([2H])c([2H])c(-c2cccc(N3c4ccccc4[Si](C)(C)c4cc(-n5c6ccccc6c6cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)ccc65)ccc43)c2)c([2H])c1[2H].

What is the InChIKey of 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline?

The InChIKey is YYMRUNKNELIZLK-NDEWOLMUSA-N. The full InChI is InChI=1S/C56H42N2Si/c1-59(2)54-31-15-14-30-52(54)58(44-25-16-24-42(36-44)39-18-6-3-7-19-39)53-35-33-45(38-55(53)59)57-50-29-13-12-26-48(50)49-37-43(32-34-51(49)57)56-46(40-20-8-4-9-21-40)27-17-28-47(56)41-22-10-5-11-23-41/h3-38H,1-2H3/i3D,6D,7D,18D,19D.

What are the key properties of 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline?

2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline has a molecular weight of 776.08 g/mol, XLogP of 14.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,6-diphenylphenyl)carbazol-9-yl]-10,10-dimethyl-5-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]benzo[b][1,4]benzazasiline is sourced from PubChem (CID 164756570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).