5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine

C52H52IrN2O-2 — CID 162452873

About 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine (PubChem CID 162452873) has the molecular formula C52H52IrN2O-2 and a molecular weight of 924.29 g/mol. Its IUPAC name is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine.

Molecular Properties

• Compound Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
• PubChem CID: 162452873
• Molecular Formula: C52H52IrN2O-2
• Molecular Weight: 924.29 g/mol
• Exact Mass: 924.44
• IUPAC Name: 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C(C)(CC)CC)cc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C35H32NO.C17H20N.Ir/c1-6-35(5,7-2)25-16-18-26(22(3)19-25)31-20-32(36-21-23(31)4)30-14-10-13-28-29-17-15-24-11-8-9-12-27(24)33(29)37-34(28)30;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-13,15-21H,6-7H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i3D3,4D3;1D3,11D2
• InChIKey: KLFMHMKLKFMRCK-ZYCUUVHYSA-N
• XLogP: 14.41
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	924.29
LogP ≤ 5	14.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine?

The IUPAC name of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine (CID 162452873) is 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine.

What is the SMILES notation for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine?

The canonical SMILES for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c4ccccc4ccc32)cc1-c1ccc(C(C)(CC)CC)cc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine?

The InChIKey is KLFMHMKLKFMRCK-ZYCUUVHYSA-N. The full InChI is InChI=1S/C35H32NO.C17H20N.Ir/c1-6-35(5,7-2)25-16-18-26(22(3)19-25)31-20-32(36-21-23(31)4)30-14-10-13-28-29-17-15-24-11-8-9-12-27(24)33(29)37-34(28)30;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h8-13,15-21H,6-7H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i3D3,4D3;1D3,11D2;.

What are the key properties of 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine?

5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine has a molecular weight of 924.29 g/mol, XLogP of 14.41, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;4-[4-(3-methylpentan-3-yl)-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 162452873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).