2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole

C78H49BN4S — CID 169073506

About 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole

2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole (PubChem CID 169073506) has the molecular formula C78H49BN4S and a molecular weight of 1085.16 g/mol. Its IUPAC name is 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole.

Molecular Properties

• Compound Name: 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
• PubChem CID: 169073506
• Molecular Formula: C78H49BN4S
• Molecular Weight: 1085.16 g/mol
• Exact Mass: 1084.38
• IUPAC Name: 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole
• SMILES: c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3Sc3cc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc6c7cc(-n8c9ccccc9c9ccccc98)ccc7n(-c7ccccc7)c6cc54)ccc32)cc1
• InChI: InChI=1S/C78H49BN4S/c1-4-21-50(22-5-1)56-31-20-32-57(51-23-6-2-7-24-51)78(56)79-66-33-14-19-38-76(66)84-77-47-55(39-42-67(77)79)83-73-44-41-54(82-70-36-17-12-29-60(70)61-30-13-18-37-71(61)82)46-63(73)65-48-64-62-45-53(81-68-34-15-10-27-58(68)59-28-11-16-35-69(59)81)40-43-72(62)80(74(64)49-75(65)83)52-25-8-3-9-26-52/h1-49H
• InChIKey: UEDXBWIIDZMUNE-UHFFFAOYSA-N
• XLogP: 18.39
• TPSA: 19.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1085.16
LogP ≤ 5	18.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole?

The IUPAC name of 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole (CID 169073506) is 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole.

What is the SMILES notation for 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole?

The canonical SMILES for 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole is c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3Sc3cc(-n4c5ccc(-n6c7ccccc7c7ccccc76)cc5c5cc6c7cc(-n8c9ccccc9c9ccccc98)ccc7n(-c7ccccc7)c6cc54)ccc32)cc1.

What is the InChIKey of 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole?

The InChIKey is UEDXBWIIDZMUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H49BN4S/c1-4-21-50(22-5-1)56-31-20-32-57(51-23-6-2-7-24-51)78(56)79-66-33-14-19-38-76(66)84-77-47-55(39-42-67(77)79)83-73-44-41-54(82-70-36-17-12-29-60(70)61-30-13-18-37-71(61)82)46-63(73)65-48-64-62-45-53(81-68-34-15-10-27-58(68)59-28-11-16-35-69(59)81)40-43-72(62)80(74(64)49-75(65)83)52-25-8-3-9-26-52/h1-49H.

What are the key properties of 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole?

2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole has a molecular weight of 1085.16 g/mol, XLogP of 18.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,10-di(carbazol-9-yl)-5-[10-(2,6-diphenylphenyl)benzo[b][1,4]benzothiaborinin-3-yl]-7-phenylindolo[2,3-b]carbazole is sourced from PubChem (CID 169073506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).