[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

C41H38FGeIrN3S-2 — CID 164712539

About [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (PubChem CID 164712539) has the molecular formula C41H38FGeIrN3S-2 and a molecular weight of 895.71 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 164712539
• Molecular Formula: C41H38FGeIrN3S-2
• Molecular Weight: 895.71 g/mol
• Exact Mass: 897.21
• IUPAC Name: [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
• SMILES: [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(F)c(-c4ccccc4)cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C23H14FN2S.C18H24GeN.Ir/c1-14-10-11-17-16-8-5-9-18(22(16)27-23(17)26-14)21-12-20(24)19(13-25-21)15-6-3-2-4-7-15;1-13(2)16-11-18(15-9-7-14(3)8-10-15)20-12-17(16)19(4,5)6;/h2-8,10-13H,1H3;7-9,11-13H,1-6H3;/q2*-1;/i1D3;3D3,13D
• InChIKey: BDJFWVUOYBHMRK-SQAATBNZSA-N
• XLogP: 10.95
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.71
LogP ≤ 5	10.95
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)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (CID 164712539) is [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.

What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)sc1c(-c3cc(F)c(-c4ccccc4)cn3)[c-]ccc12.[Ir].

What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The InChIKey is BDJFWVUOYBHMRK-SQAATBNZSA-N. The full InChI is InChI=1S/C23H14FN2S.C18H24GeN.Ir/c1-14-10-11-17-16-8-5-9-18(22(16)27-23(17)26-14)21-12-20(24)19(13-25-21)15-6-3-2-4-7-15;1-13(2)16-11-18(15-9-7-14(3)8-10-15)20-12-17(16)19(4,5)6;/h2-8,10-13H,1H3;7-9,11-13H,1-6H3;/q2*-1;/i1D3;3D3,13D;.

What are the key properties of [4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium has a molecular weight of 895.71 g/mol, XLogP of 10.95, 7 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)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;8-(4-fluoro-5-phenyl-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 164712539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).