2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

C58H47FIrN4O-2 — CID 169301690

About 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile

2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 169301690) has the molecular formula C58H47FIrN4O-2 and a molecular weight of 1036.31 g/mol. Its IUPAC name is 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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: 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile
• PubChem CID: 169301690
• Molecular Formula: C58H47FIrN4O-2
• Molecular Weight: 1036.31 g/mol
• Exact Mass: 1036.39
• IUPAC Name: 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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.[2H]C([2H])([2H])c1cc(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)[c-]cc1F.[Ir]
• InChI: InChI=1S/C44H34N3O.C14H13FN.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;1-9-7-14(16-8-11(9)3)12-4-5-13(15)10(2)6-12;/h5-13,15-25,27-28H,1-4H3;5-8H,1-3H3;/q2*-1;/i;1D3,2D3,3D3
• InChIKey: NDIKUCFKHBFMAC-YETZKOCPSA-N
• XLogP: 15.46
• TPSA: 67.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.31
LogP ≤ 5	15.46
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 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile (CID 169301690) is 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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.[2H]C([2H])([2H])c1cc(-c2cc(C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn2)[c-]cc1F.[Ir].

What is the InChIKey of 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

The InChIKey is NDIKUCFKHBFMAC-YETZKOCPSA-N. The full InChI is InChI=1S/C44H34N3O.C14H13FN.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;1-9-7-14(16-8-11(9)3)12-4-5-13(15)10(2)6-12;/h5-13,15-25,27-28H,1-4H3;5-8H,1-3H3;/q2*-1;/i;1D3,2D3,3D3;.

What are the key properties of 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;6-[1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-dibenzofuran-7-ide-3-carbonitrile?

2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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 1036.31 g/mol, XLogP of 15.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4,5-bis(trideuteriomethyl)pyridine;iridium;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 169301690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).