9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole

C52H33BN4S — CID 165160578

About 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole

9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole (PubChem CID 165160578) has the molecular formula C52H33BN4S and a molecular weight of 756.74 g/mol. Its IUPAC name is 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole
• PubChem CID: 165160578
• Molecular Formula: C52H33BN4S
• Molecular Weight: 756.74 g/mol
• Exact Mass: 756.25
• IUPAC Name: 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)n3)c2B2c3ccccc3Sc3ccccc32)cc1
• InChI: InChI=1S/C52H33BN4S/c1-2-17-34(18-3-1)35-23-16-24-40(51(35)53-41-25-8-14-31-47(41)58-48-32-15-9-26-42(48)53)52-54-49(56-43-27-10-4-19-36(43)37-20-5-11-28-44(37)56)33-50(55-52)57-45-29-12-6-21-38(45)39-22-7-13-30-46(39)57/h1-33H
• InChIKey: WXTHCYUTVCVXCY-UHFFFAOYSA-N
• XLogP: 10.99
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.74
LogP ≤ 5	10.99
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 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole?

The IUPAC name of 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole (CID 165160578) is 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole.

What is the SMILES notation for 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole?

The canonical SMILES for 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole is c1ccc(-c2cccc(-c3nc(-n4c5ccccc5c5ccccc54)cc(-n4c5ccccc5c5ccccc54)n3)c2B2c3ccccc3Sc3ccccc32)cc1.

What is the InChIKey of 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole?

The InChIKey is WXTHCYUTVCVXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33BN4S/c1-2-17-34(18-3-1)35-23-16-24-40(51(35)53-41-25-8-14-31-47(41)58-48-32-15-9-26-42(48)53)52-54-49(56-43-27-10-4-19-36(43)37-20-5-11-28-44(37)56)33-50(55-52)57-45-29-12-6-21-38(45)39-22-7-13-30-46(39)57/h1-33H.

What are the key properties of 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole?

9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole has a molecular weight of 756.74 g/mol, XLogP of 10.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2-benzo[b][1,4]benzothiaborinin-10-yl-3-phenylphenyl)-6-carbazol-9-ylpyrimidin-4-yl]carbazole is sourced from PubChem (CID 165160578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).