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

C39H38BNO — CID 140728726

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

9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole (PubChem CID 140728726) has the molecular formula C39H38BNO and a molecular weight of 547.55 g/mol. Its IUPAC name is 9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole.

Molecular Properties

• Compound Name: 9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
• PubChem CID: 140728726
• Molecular Formula: C39H38BNO
• Molecular Weight: 547.55 g/mol
• Exact Mass: 547.30
• IUPAC Name: 9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C39H38BNO/c1-24(2)27-21-31(25(3)4)39(32(22-27)26(5)6)40-33-15-9-12-18-37(33)42-38-23-28(19-20-34(38)40)41-35-16-10-7-13-29(35)30-14-8-11-17-36(30)41/h7-26H,1-6H3
• InChIKey: GWQLAHJPANITCA-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 14.16 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.55
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole (CID 140728726) is 9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole.

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

The canonical SMILES for 9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5ccccc54)ccc32)c(C(C)C)c1.

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

The InChIKey is GWQLAHJPANITCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38BNO/c1-24(2)27-21-31(25(3)4)39(32(22-27)26(5)6)40-33-15-9-12-18-37(33)42-38-23-28(19-20-34(38)40)41-35-16-10-7-13-29(35)30-14-8-11-17-36(30)41/h7-26H,1-6H3.

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

9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole has a molecular weight of 547.55 g/mol, XLogP of 8.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]carbazole is sourced from PubChem (CID 140728726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).