iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

C59H49IrN5OSi-2 — CID 169299461

About iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 169299461) has the molecular formula C59H49IrN5OSi-2 and a molecular weight of 1064.38 g/mol. Its IUPAC name is iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

• Compound Name: iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• PubChem CID: 169299461
• Molecular Formula: C59H49IrN5OSi-2
• Molecular Weight: 1064.38 g/mol
• Exact Mass: 1064.33
• IUPAC Name: iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• SMILES: CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.[C-]#[N+]c1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1.[Ir]
• InChI: InChI=1S/C44H34N3O.C15H15N2Si.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;1-16-13-7-5-6-12(10-13)15-9-8-14(11-17-15)18(2,3)4;/h5-13,15-25,27-28H,1-4H3;5,7-11H,2-4H3;/q2*-1
• InChIKey: LZNXLSZNFGVPLC-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 72.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.38
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The IUPAC name of iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (CID 169299461) is iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile.

What is the SMILES notation for iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The canonical SMILES for iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is CC(C)c1cc(-c2ccc(-c3ccccc3)cc2)cc(C(C)C)c1-n1c(-c2[c-]ccc3c2oc2cc(C#N)ccc23)nc2ccccc21.[C-]#[N+]c1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1.[Ir].

What is the InChIKey of iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The InChIKey is LZNXLSZNFGVPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N3O.C15H15N2Si.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;1-16-13-7-5-6-12(10-13)15-9-8-14(11-17-15)18(2,3)4;/h5-13,15-25,27-28H,1-4H3;5,7-11H,2-4H3;/q2*-1;.

What are the key properties of iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 1064.38 g/mol, XLogP of 15.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;[6-(3-isocyanobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 169299461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).