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

C41H38BNO2 — CID 169073484

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

6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole (PubChem CID 169073484) has the molecular formula C41H38BNO2 and a molecular weight of 587.57 g/mol. Its IUPAC name is 6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole.

Molecular Properties

• Compound Name: 6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole
• PubChem CID: 169073484
• Molecular Formula: C41H38BNO2
• Molecular Weight: 587.57 g/mol
• Exact Mass: 587.30
• IUPAC Name: 6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole
• SMILES: CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6ccccc6oc54)ccc32)c(C(C)C)c1
• InChI: InChI=1S/C41H38BNO2/c1-24(2)27-21-31(25(3)4)40(32(22-27)26(5)6)42-33-15-9-12-18-37(33)44-38-23-28(19-20-34(38)42)43-35-16-10-7-13-29(35)39-30-14-8-11-17-36(30)45-41(39)43/h7-26H,1-6H3
• InChIKey: QAUNGOUAAYGNKV-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 27.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	9.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole (CID 169073484) is 6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole.

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

The canonical SMILES for 6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole is CC(C)c1cc(C(C)C)c(B2c3ccccc3Oc3cc(-n4c5ccccc5c5c6ccccc6oc54)ccc32)c(C(C)C)c1.

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

The InChIKey is QAUNGOUAAYGNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38BNO2/c1-24(2)27-21-31(25(3)4)40(32(22-27)26(5)6)42-33-15-9-12-18-37(33)44-38-23-28(19-20-34(38)42)43-35-16-10-7-13-29(35)39-30-14-8-11-17-36(30)45-41(39)43/h7-26H,1-6H3.

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

6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole has a molecular weight of 587.57 g/mol, XLogP of 9.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[10-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1,4]benzoxaborinin-3-yl]-[1]benzofuro[2,3-b]indole is sourced from PubChem (CID 169073484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).