3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole

C87H67BN4O — CID 140728738

About 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole

3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole (PubChem CID 140728738) has the molecular formula C87H67BN4O and a molecular weight of 1195.33 g/mol. Its IUPAC name is 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole.

Molecular Properties

• Compound Name: 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole
• PubChem CID: 140728738
• Molecular Formula: C87H67BN4O
• Molecular Weight: 1195.33 g/mol
• Exact Mass: 1194.54
• IUPAC Name: 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(B2c3cc(-n4c5ccccc5c5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc54)ccc3Oc3ccc(-n4c5ccccc5c5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc54)cc32)c(C(C)C)c1
• InChI: InChI=1S/C87H67BN4O/c1-53(2)60-49-71(54(3)4)87(72(50-60)55(5)6)88-75-51-63(91-81-35-17-11-29-69(81)73-47-58(37-41-83(73)91)56-21-19-23-61(45-56)89-77-31-13-7-25-65(77)66-26-8-14-32-78(66)89)39-43-85(75)93-86-44-40-64(52-76(86)88)92-82-36-18-12-30-70(82)74-48-59(38-42-84(74)92)57-22-20-24-62(46-57)90-79-33-15-9-27-67(79)68-28-10-16-34-80(68)90/h7-55H,1-6H3
• InChIKey: ZWLDGWNPVOCAOO-UHFFFAOYSA-N
• XLogP: 21.40
• TPSA: 28.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1195.33
LogP ≤ 5	21.40
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 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole?

The IUPAC name of 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole (CID 140728738) is 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole.

What is the SMILES notation for 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole?

The canonical SMILES for 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole is CC(C)c1cc(C(C)C)c(B2c3cc(-n4c5ccccc5c5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc54)ccc3Oc3ccc(-n4c5ccccc5c5cc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)ccc54)cc32)c(C(C)C)c1.

What is the InChIKey of 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole?

The InChIKey is ZWLDGWNPVOCAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H67BN4O/c1-53(2)60-49-71(54(3)4)87(72(50-60)55(5)6)88-75-51-63(91-81-35-17-11-29-69(81)73-47-58(37-41-83(73)91)56-21-19-23-61(45-56)89-77-31-13-7-25-65(77)66-26-8-14-32-78(66)89)39-43-85(75)93-86-44-40-64(52-76(86)88)92-82-36-18-12-30-70(82)74-48-59(38-42-84(74)92)57-22-20-24-62(46-57)90-79-33-15-9-27-67(79)68-28-10-16-34-80(68)90/h7-55H,1-6H3.

What are the key properties of 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole?

3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole has a molecular weight of 1195.33 g/mol, XLogP of 21.40, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbazol-9-ylphenyl)-9-[2-[3-(3-carbazol-9-ylphenyl)carbazol-9-yl]-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-8-yl]carbazole is sourced from PubChem (CID 140728738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).