4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

C45H42IrN2O-2 — CID 162452711

About 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine

4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162452711) has the molecular formula C45H42IrN2O-2 and a molecular weight of 836.16 g/mol. Its IUPAC name is 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• PubChem CID: 162452711
• Molecular Formula: C45H42IrN2O-2
• Molecular Weight: 836.16 g/mol
• Exact Mass: 836.40
• IUPAC Name: 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2oc3c(-c4cc(-c5ccc(C([2H])([2H])C6CCCC6)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[Ir]
• InChI: InChI=1S/C32H30NO.C13H12N.Ir/c1-20-11-14-31-29(15-20)26-9-6-10-27(32(26)34-31)30-18-28(22(3)19-33-30)25-13-12-24(16-21(25)2)17-23-7-4-5-8-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6,9,11-16,18-19,23H,4-5,7-8,17H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,17D2;1D3,2D3
• InChIKey: PRPHCSASJBPZHQ-AAUYDTGUSA-N
• XLogP: 11.94
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.16
LogP ≤ 5	11.94
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 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The IUPAC name of 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162452711) is 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

What is the SMILES notation for 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The canonical SMILES for 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])([2H])c1ccc2oc3c(-c4cc(-c5ccc(C([2H])([2H])C6CCCC6)cc5C([2H])([2H])[2H])c(C([2H])([2H])[2H])cn4)[c-]ccc3c2c1.[Ir].

What is the InChIKey of 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

The InChIKey is PRPHCSASJBPZHQ-AAUYDTGUSA-N. The full InChI is InChI=1S/C32H30NO.C13H12N.Ir/c1-20-11-14-31-29(15-20)26-9-6-10-27(32(26)34-31)30-18-28(22(3)19-33-30)25-13-12-24(16-21(25)2)17-23-7-4-5-8-23;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h6,9,11-16,18-19,23H,4-5,7-8,17H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i1D3,2D3,3D3,17D2;1D3,2D3;.

What are the key properties of 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?

4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 836.16 g/mol, XLogP of 11.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[cyclopentyl(dideuterio)methyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162452711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).