3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole

C67H43BN4O2 — CID 155762613

About 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole

3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole (PubChem CID 155762613) has the molecular formula C67H43BN4O2 and a molecular weight of 946.92 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole
• PubChem CID: 155762613
• Molecular Formula: C67H43BN4O2
• Molecular Weight: 946.92 g/mol
• Exact Mass: 946.35
• IUPAC Name: 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole
• SMILES: COc1cc(-n2c3ccccc3c3ccccc32)cc2c1B(c1ccc(-n3c4ccccc4c4ccccc43)cc1)c1ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1O2
• InChI: InChI=1S/C67H43BN4O2/c1-73-65-40-46(72-60-27-13-6-20-51(60)52-21-7-14-28-61(52)72)41-66-67(65)68(42-30-32-43(33-31-42)69-56-23-9-2-16-47(56)48-17-3-10-24-57(48)69)55-36-34-45(39-64(55)74-66)71-62-29-15-8-22-53(62)54-38-44(35-37-63(54)71)70-58-25-11-4-18-49(58)50-19-5-12-26-59(50)70/h2-41H,1H3
• InChIKey: HHPQKJNMKLOPMU-UHFFFAOYSA-N
• XLogP: 14.71
• TPSA: 38.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.92
LogP ≤ 5	14.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole?

The IUPAC name of 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole (CID 155762613) is 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole.

What is the SMILES notation for 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole?

The canonical SMILES for 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole is COc1cc(-n2c3ccccc3c3ccccc32)cc2c1B(c1ccc(-n3c4ccccc4c4ccccc43)cc1)c1ccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)cc1O2.

What is the InChIKey of 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole?

The InChIKey is HHPQKJNMKLOPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H43BN4O2/c1-73-65-40-46(72-60-27-13-6-20-51(60)52-21-7-14-28-61(52)72)41-66-67(65)68(42-30-32-43(33-31-42)69-56-23-9-2-16-47(56)48-17-3-10-24-57(48)69)55-36-34-45(39-64(55)74-66)71-62-29-15-8-22-53(62)54-38-44(35-37-63(54)71)70-58-25-11-4-18-49(58)50-19-5-12-26-59(50)70/h2-41H,1H3.

What are the key properties of 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole?

3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole has a molecular weight of 946.92 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-(4-carbazol-9-ylphenyl)-1-methoxybenzo[b][1,4]benzoxaborinin-7-yl]carbazole is sourced from PubChem (CID 155762613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).