10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline

C60H41N3Si — CID 90393939

About 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline

10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline (PubChem CID 90393939) has the molecular formula C60H41N3Si and a molecular weight of 832.10 g/mol. Its IUPAC name is 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline.

Molecular Properties

• Compound Name: 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline
• PubChem CID: 90393939
• Molecular Formula: C60H41N3Si
• Molecular Weight: 832.10 g/mol
• Exact Mass: 831.31
• IUPAC Name: 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)c4)ccc32)cc1
• InChI: InChI=1S/C60H41N3Si/c1-4-19-44(20-5-1)61-53-29-12-10-27-49(53)51-39-42(35-37-55(51)61)43-36-38-56-52(40-43)50-28-11-13-30-54(50)62(56)45-21-18-22-46(41-45)63-57-31-14-16-33-59(57)64(47-23-6-2-7-24-47,48-25-8-3-9-26-48)60-34-17-15-32-58(60)63/h1-41H
• InChIKey: UBRRWGVUAYJVLA-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.10
LogP ≤ 5	12.71
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 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline?

The IUPAC name of 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline (CID 90393939) is 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline.

What is the SMILES notation for 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline?

The canonical SMILES for 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4cccc(N5c6ccccc6[Si](c6ccccc6)(c6ccccc6)c6ccccc65)c4)ccc32)cc1.

What is the InChIKey of 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline?

The InChIKey is UBRRWGVUAYJVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N3Si/c1-4-19-44(20-5-1)61-53-29-12-10-27-49(53)51-39-42(35-37-55(51)61)43-36-38-56-52(40-43)50-28-11-13-30-54(50)62(56)45-21-18-22-46(41-45)63-57-31-14-16-33-59(57)64(47-23-6-2-7-24-47,48-25-8-3-9-26-48)60-34-17-15-32-58(60)63/h1-41H.

What are the key properties of 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline?

10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline has a molecular weight of 832.10 g/mol, XLogP of 12.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-diphenyl-5-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]benzo[b][1,4]benzazasiline is sourced from PubChem (CID 90393939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).