3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole

C45H67BO2 — CID 58776474

About 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole

3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole (PubChem CID 58776474) has the molecular formula C45H67BO2 and a molecular weight of 650.84 g/mol. Its IUPAC name is 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole.

Molecular Properties

• Compound Name: 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
• PubChem CID: 58776474
• Molecular Formula: C45H67BO2
• Molecular Weight: 650.84 g/mol
• Exact Mass: 650.52
• IUPAC Name: 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole
• SMILES: CCCCCCCCOc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(OCCCCCCCC)cc1-2
• InChI: InChI=1S/C45H67BO2/c1-11-13-15-17-19-21-23-47-43-29-39-40-30-44(48-24-22-20-18-16-14-12-2)35(10)26-42(40)46(41(39)25-34(43)9)45-37(32(5)6)27-36(31(3)4)28-38(45)33(7)8/h25-33H,11-24H2,1-10H3
• InChIKey: JXHKLIMWIXVZKX-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 20
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.84
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

The IUPAC name of 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole (CID 58776474) is 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole.

What is the SMILES notation for 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

The canonical SMILES for 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole is CCCCCCCCOc1cc2c(cc1C)B(c1c(C(C)C)cc(C(C)C)cc1C(C)C)c1cc(C)c(OCCCCCCCC)cc1-2.

What is the InChIKey of 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

The InChIKey is JXHKLIMWIXVZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H67BO2/c1-11-13-15-17-19-21-23-47-43-29-39-40-30-44(48-24-22-20-18-16-14-12-2)35(10)26-42(40)46(41(39)25-34(43)9)45-37(32(5)6)27-36(31(3)4)28-38(45)33(7)8/h25-33H,11-24H2,1-10H3.

What are the key properties of 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole?

3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole has a molecular weight of 650.84 g/mol, XLogP of 11.65, 20 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,7-dimethyl-2,8-dioctoxy-5-[2,4,6-tri(propan-2-yl)phenyl]benzo[b][1]benzoborole is sourced from PubChem (CID 58776474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).