5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

C49H45BIrN5O- — CID 162493991

About 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium

5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (PubChem CID 162493991) has the molecular formula C49H45BIrN5O- and a molecular weight of 922.96 g/mol. Its IUPAC name is 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.

Molecular Properties

• Compound Name: 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
• PubChem CID: 162493991
• Molecular Formula: C49H45BIrN5O-
• Molecular Weight: 922.96 g/mol
• Exact Mass: 923.34
• IUPAC Name: 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1B(c2c(-c3ccccc3)cccc2-c2ccccc2)n2ccnc2-c2c(O)cccc21.[Ir]
• InChI: InChI=1S/C28H22BN3O.C21H23N2.Ir/c1-31-24-16-9-17-25(33)26(24)28-30-18-19-32(28)29(31)27-22(20-10-4-2-5-11-20)14-8-15-23(27)21-12-6-3-7-13-21;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h2-19,33H,1H3;5-9,11-16H,1-4H3;/q;-1
• InChIKey: NHDSQCIUIZSMQD-UHFFFAOYSA-N
• XLogP: 10.87
• TPSA: 59.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	922.96
LogP ≤ 5	10.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

The IUPAC name of 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium (CID 162493991) is 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium.

What is the SMILES notation for 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

The canonical SMILES for 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is CC(C)c1cccc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.CN1B(c2c(-c3ccccc3)cccc2-c2ccccc2)n2ccnc2-c2c(O)cccc21.[Ir].

What is the InChIKey of 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

The InChIKey is NHDSQCIUIZSMQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22BN3O.C21H23N2.Ir/c1-31-24-16-9-17-25(33)26(24)28-30-18-19-32(28)29(31)27-22(20-10-4-2-5-11-20)14-8-15-23(27)21-12-6-3-7-13-21;1-15(2)18-11-8-12-19(16(3)4)20(18)23-14-13-22-21(23)17-9-6-5-7-10-17;/h2-19,33H,1H3;5-9,11-16H,1-4H3;/q;-1;.

What are the key properties of 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium?

5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium has a molecular weight of 922.96 g/mol, XLogP of 10.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,6-diphenylphenyl)-6-methylimidazo[1,2-c][1,3,2]benzodiazaborinin-10-ol;1-[2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium is sourced from PubChem (CID 162493991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).