[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

C47H42IrN4SSi-2 — CID 156670488

About [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (PubChem CID 156670488) has the molecular formula C47H42IrN4SSi-2 and a molecular weight of 919.28 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
• PubChem CID: 156670488
• Molecular Formula: C47H42IrN4SSi-2
• Molecular Weight: 919.28 g/mol
• Exact Mass: 919.28
• IUPAC Name: [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
• SMILES: Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc4ccccc4c3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir]
• InChI: InChI=1S/C29H18N3S.C18H24NSi.Ir/c1-18-13-16-23-22-9-6-10-24(27(22)33-29(23)30-18)28-31-25-11-4-5-12-26(25)32(28)21-15-14-19-7-2-3-8-20(19)17-21;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h2-9,11-17H,1H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D
• InChIKey: VMCJDEZLMLPJNS-JYWWSJRKSA-N
• XLogP: 12.24
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.28
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (CID 156670488) is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is Cc1ccc2c(n1)sc1c(-c3nc4ccccc4n3-c3ccc4ccccc4c3)[c-]ccc12.[2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Si](C)(C)C)cn2)cc1.[Ir].

What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

The InChIKey is VMCJDEZLMLPJNS-JYWWSJRKSA-N. The full InChI is InChI=1S/C29H18N3S.C18H24NSi.Ir/c1-18-13-16-23-22-9-6-10-24(27(22)33-29(23)30-18)28-31-25-11-4-5-12-26(25)32(28)21-15-14-19-7-2-3-8-20(19)17-21;1-13(2)16-11-17(15-9-7-14(3)8-10-15)19-12-18(16)20(4,5)6;/h2-9,11-17H,1H3;7-9,11-13H,1-6H3;/q2*-1;/i;3D3,13D;.

What are the key properties of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide has a molecular weight of 919.28 g/mol, XLogP of 12.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156670488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).