6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium

C38H37BIrN3O- — CID 166043807

About 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium

6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium (PubChem CID 166043807) has the molecular formula C38H37BIrN3O- and a molecular weight of 754.76 g/mol. Its IUPAC name is 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium.

Molecular Properties

• Compound Name: 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium
• PubChem CID: 166043807
• Molecular Formula: C38H37BIrN3O-
• Molecular Weight: 754.76 g/mol
• Exact Mass: 755.27
• IUPAC Name: 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium
• SMILES: Cc1cccc(C)c1B1c2c(nc(-c3[c-]ccc4c3oc3ccccc34)n2-c2c(C(C)C)cccc2C(C)C)C=CN1C.[Ir]
• InChI: InChI=1S/C38H37BN3O.Ir/c1-23(2)27-16-11-17-28(24(3)4)35(27)42-37-32(21-22-41(7)39(37)34-25(5)13-10-14-26(34)6)40-38(42)31-19-12-18-30-29-15-8-9-20-33(29)43-36(30)31;/h8-18,20-24H,1-7H3;/q-1
• InChIKey: ICAGTBOZIMMSFQ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 34.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.76
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium?

The IUPAC name of 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium (CID 166043807) is 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium.

What is the SMILES notation for 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium?

The canonical SMILES for 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium is Cc1cccc(C)c1B1c2c(nc(-c3[c-]ccc4c3oc3ccccc34)n2-c2c(C(C)C)cccc2C(C)C)C=CN1C.[Ir].

What is the InChIKey of 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium?

The InChIKey is ICAGTBOZIMMSFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37BN3O.Ir/c1-23(2)27-16-11-17-28(24(3)4)35(27)42-37-32(21-22-41(7)39(37)34-25(5)13-10-14-26(34)6)40-38(42)31-19-12-18-30-29-15-8-9-20-33(29)43-36(30)31;/h8-18,20-24H,1-7H3;/q-1;.

What are the key properties of 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium?

6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium has a molecular weight of 754.76 g/mol, XLogP of 8.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(3H-dibenzofuran-3-id-4-yl)-1-(2,6-dimethylphenyl)-7-[2,6-di(propan-2-yl)phenyl]-2-methylimidazo[4,5-c]azaborinine;iridium is sourced from PubChem (CID 166043807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).