3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole

C63H52BN3O — CID 140728623

About 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole

3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole (PubChem CID 140728623) has the molecular formula C63H52BN3O and a molecular weight of 877.94 g/mol. Its IUPAC name is 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole
• PubChem CID: 140728623
• Molecular Formula: C63H52BN3O
• Molecular Weight: 877.94 g/mol
• Exact Mass: 877.42
• IUPAC Name: 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C63H52BN3O/c1-38(2)41-33-50(39(3)4)63(51(34-41)40(5)6)64-53-30-27-43(66-57-24-14-9-19-47(57)48-20-10-15-25-58(48)66)36-61(53)68-62-37-44(28-31-54(62)64)67-59-26-16-11-21-49(59)52-35-42(29-32-60(52)67)65-55-22-12-7-17-45(55)46-18-8-13-23-56(46)65/h7-40H,1-6H3
• InChIKey: JHLMBOMSSPDABS-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 24.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.94
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole?

The IUPAC name of 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole (CID 140728623) is 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole.

What is the SMILES notation for 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole?

The canonical SMILES for 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole is CC(C)c1cc(C(C)C)c(B2c3ccc(-n4c5ccccc5c5ccccc54)cc3Oc3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7ccccc76)ccc54)ccc32)c(C(C)C)c1.

What is the InChIKey of 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole?

The InChIKey is JHLMBOMSSPDABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H52BN3O/c1-38(2)41-33-50(39(3)4)63(51(34-41)40(5)6)64-53-30-27-43(66-57-24-14-9-19-47(57)48-20-10-15-25-58(48)66)36-61(53)68-62-37-44(28-31-54(62)64)67-59-26-16-11-21-49(59)52-35-42(29-32-60(52)67)65-55-22-12-7-17-45(55)46-18-8-13-23-56(46)65/h7-40H,1-6H3.

What are the key properties of 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole?

3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole has a molecular weight of 877.94 g/mol, XLogP of 14.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-9-[3-carbazol-9-yl-10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-7-yl]carbazole is sourced from PubChem (CID 140728623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).