iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C60H57IrN3SSi-2 — CID 156660902

About iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 156660902) has the molecular formula C60H57IrN3SSi-2 and a molecular weight of 1078.54 g/mol. Its IUPAC name is iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

• Compound Name: iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• PubChem CID: 156660902
• Molecular Formula: C60H57IrN3SSi-2
• Molecular Weight: 1078.54 g/mol
• Exact Mass: 1078.41
• IUPAC Name: iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
• SMILES: Cc1cc(C(C)C)c(-n2c(-c3[c-]ccc4c3sc3cc(-c5cccc(-c6ccccc6)c5)ccc34)nc3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C44H37N2S.C16H20NSi.Ir/c1-27(2)37-23-29(5)24-38(28(3)4)42(37)46-40-20-10-9-19-39(40)45-44(46)36-18-12-17-35-34-22-21-33(26-41(34)47-43(35)36)32-16-11-15-31(25-32)30-13-7-6-8-14-30;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h6-17,19-28H,1-5H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3
• InChIKey: VZHHXCJNKLXVOV-RUHQGNAASA-N
• XLogP: 16.46
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.54
LogP ≤ 5	16.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The IUPAC name of iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 156660902) is iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

What is the SMILES notation for iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The canonical SMILES for iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is Cc1cc(C(C)C)c(-n2c(-c3[c-]ccc4c3sc3cc(-c5cccc(-c6ccccc6)c5)ccc34)nc3ccccc32)c(C(C)C)c1.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])([2H])[2H])c([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

The InChIKey is VZHHXCJNKLXVOV-RUHQGNAASA-N. The full InChI is InChI=1S/C44H37N2S.C16H20NSi.Ir/c1-27(2)37-23-29(5)24-38(28(3)4)42(37)46-40-20-10-9-19-39(40)45-44(46)36-18-12-17-35-34-22-21-33(26-41(34)47-43(35)36)32-16-11-15-31(25-32)30-13-7-6-8-14-30;1-12-6-8-14(9-7-12)15-10-13(2)16(11-17-15)18(3,4)5;/h6-17,19-28H,1-5H3;6-8,10-11H,1-5H3;/q2*-1;/i;1D3,2D3;.

What are the key properties of iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?

iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 1078.54 g/mol, XLogP of 16.46, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;1-[4-methyl-2,6-di(propan-2-yl)phenyl]-2-[7-(3-phenylphenyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 156660902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).