iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide

C61H52IrN4O-2 — CID 169301287

About iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide

iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide (PubChem CID 169301287) has the molecular formula C61H52IrN4O-2 and a molecular weight of 1049.33 g/mol. Its IUPAC name is iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide.

Molecular Properties

• Compound Name: iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
• PubChem CID: 169301287
• Molecular Formula: C61H52IrN4O-2
• Molecular Weight: 1049.33 g/mol
• Exact Mass: 1049.38
• IUPAC Name: iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.CC1(C)c2ccc[c-]c2-c2ncccc2C1(C)C.[Ir]
• InChI: InChI=1S/C44H34N3O.C17H18N.Ir/c1-27(2)37-24-33(32-20-18-31(19-21-32)30-11-6-5-7-12-30)25-38(28(3)4)42(37)47-40-16-9-8-15-39(40)46-44(47)36-14-10-13-35-34-22-17-29(26-45)23-41(34)48-43(35)36;1-16(2)13-9-6-5-8-12(13)15-14(17(16,3)4)10-7-11-18-15;/h5-13,15-25,27-28H,1-4H3;5-7,9-11H,1-4H3;/q2*-1
• InChIKey: WUBITBCZUBFSGL-UHFFFAOYSA-N
• XLogP: 15.96
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1049.33
LogP ≤ 5	15.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

The IUPAC name of iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide (CID 169301287) is iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide.

What is the SMILES notation for iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

The canonical SMILES for iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.CC1(C)c2ccc[c-]c2-c2ncccc2C1(C)C.[Ir].

What is the InChIKey of iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

The InChIKey is WUBITBCZUBFSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N3O.C17H18N.Ir/c1-27(2)37-24-33(32-20-18-31(19-21-32)30-11-6-5-7-12-30)25-38(28(3)4)42(37)47-40-16-9-8-15-39(40)46-44(47)36-14-10-13-35-34-22-17-29(26-45)23-41(34)48-43(35)36;1-16(2)13-9-6-5-8-12(13)15-14(17(16,3)4)10-7-11-18-15;/h5-13,15-25,27-28H,1-4H3;5-7,9-11H,1-4H3;/q2*-1;.

What are the key properties of iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide?

iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide has a molecular weight of 1049.33 g/mol, XLogP of 15.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile;5,5,6,6-tetramethyl-10H-benzo[h]quinolin-10-ide is sourced from PubChem (CID 169301287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).