4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium

C47H45IrN3S-2 — CID 170941193

About 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium

4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium (PubChem CID 170941193) has the molecular formula C47H45IrN3S-2 and a molecular weight of 883.22 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium.

Molecular Properties

• Compound Name: 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
• PubChem CID: 170941193
• Molecular Formula: C47H45IrN3S-2
• Molecular Weight: 883.22 g/mol
• Exact Mass: 883.34
• IUPAC Name: 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2sc3ccccc3c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])(C)C.[Ir]
• InChI: InChI=1S/C32H29N2S.C15H16N.Ir/c1-19(2)22-12-10-13-23(20(3)4)30(22)34-27-15-8-7-14-26(27)33-32(34)25-18-17-21(5)29-24-11-6-9-16-28(24)35-31(25)29;1-11(2)14-9-15(16-10-12(14)3)13-7-5-4-6-8-13;/h6-17,19-20H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;3D3,11D
• InChIKey: WNMFJVROOKQNNA-NVJQOKSNSA-N
• XLogP: 13.39
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.22
LogP ≤ 5	13.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium?

The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium (CID 170941193) is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium.

What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium?

The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2nc3ccccc3n2-c2c(C(C)C)cccc2C(C)C)c2sc3ccccc3c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])(C)C.[Ir].

What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium?

The InChIKey is WNMFJVROOKQNNA-NVJQOKSNSA-N. The full InChI is InChI=1S/C32H29N2S.C15H16N.Ir/c1-19(2)22-12-10-13-23(20(3)4)30(22)34-27-15-8-7-14-26(27)33-32(34)25-18-17-21(5)29-24-11-6-9-16-28(24)35-31(25)29;1-11(2)14-9-15(16-10-12(14)3)13-7-5-4-6-8-13;/h6-17,19-20H,1-5H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3;3D3,11D;.

What are the key properties of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium?

4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium has a molecular weight of 883.22 g/mol, XLogP of 13.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium is sourced from PubChem (CID 170941193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).