4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium

C61H66IrN2O-2 — CID 176583968

About 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium

4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium (PubChem CID 176583968) has the molecular formula C61H66IrN2O-2 and a molecular weight of 1046.50 g/mol. Its IUPAC name is 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium.

Molecular Properties

• Compound Name: 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium
• PubChem CID: 176583968
• Molecular Formula: C61H66IrN2O-2
• Molecular Weight: 1046.50 g/mol
• Exact Mass: 1046.55
• IUPAC Name: 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1-c1c(C(C)C)cccc1C(C)C.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C([2H])([2H])[2H].[Ir]
• InChI: InChI=1S/C33H32NO.C28H34N.Ir/c1-21-18-24(23-14-16-33(3,4)17-15-23)12-13-25(21)29-19-30(34-20-22(29)2)28-10-7-9-27-26-8-5-6-11-31(26)35-32(27)28;1-18(2)23-10-9-11-24(19(3)4)27(23)25-16-21(13-12-20(25)5)26-17-22(14-15-29-26)28(6,7)8;/h5-9,11-13,18-20,23H,14-17H2,1-4H3;9-12,14-19H,1-8H3;/q2*-1;/i1D3,2D3,13D,23D;5D3
• InChIKey: NHRADHOIFYSHRD-SZTGOFACSA-N
• XLogP: 17.48
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1046.50
LogP ≤ 5	17.48
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-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium?

The IUPAC name of 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium (CID 176583968) is 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium.

What is the SMILES notation for 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium?

The canonical SMILES for 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C(C)(C)C)ccn2)cc1-c1c(C(C)C)cccc1C(C)C.[2H]c1cc(C2([2H])CCC(C)(C)CC2)cc(C([2H])([2H])[2H])c1-c1cc(-c2[c-]ccc3c2oc2ccccc23)ncc1C([2H])([2H])[2H].[Ir].

What is the InChIKey of 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium?

The InChIKey is NHRADHOIFYSHRD-SZTGOFACSA-N. The full InChI is InChI=1S/C33H32NO.C28H34N.Ir/c1-21-18-24(23-14-16-33(3,4)17-15-23)12-13-25(21)29-19-30(34-20-22(29)2)28-10-7-9-27-26-8-5-6-11-31(26)35-32(27)28;1-18(2)23-10-9-11-24(19(3)4)27(23)25-16-21(13-12-20(25)5)26-17-22(14-15-29-26)28(6,7)8;/h5-9,11-13,18-20,23H,14-17H2,1-4H3;9-12,14-19H,1-8H3;/q2*-1;/i1D3,2D3,13D,23D;5D3;.

What are the key properties of 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium?

4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium has a molecular weight of 1046.50 g/mol, XLogP of 17.48, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-[3-[2,6-di(propan-2-yl)phenyl]-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-(3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 176583968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).