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

C39H42FGeIrN3S-2 — CID 164712254

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

8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium (PubChem CID 164712254) has the molecular formula C39H42FGeIrN3S-2 and a molecular weight of 875.72 g/mol. Its IUPAC name is 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium.

Molecular Properties

• Compound Name: 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium
• PubChem CID: 164712254
• Molecular Formula: C39H42FGeIrN3S-2
• Molecular Weight: 875.72 g/mol
• Exact Mass: 877.24
• IUPAC Name: 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;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(C(C)(C)C)c(F)cn3)[c-]ccc12.[Ir]
• InChI: InChI=1S/C21H18FN2S.C18H24GeN.Ir/c1-12-8-9-14-13-6-5-7-15(19(13)25-20(14)24-12)18-10-16(21(2,3)4)17(22)11-23-18;1-13(2)16-11-18(15-9-7-14(3)8-10-15)20-12-17(16)19(4,5)6;/h5-6,8-11H,1-4H3;7-9,11-13H,1-6H3;/q2*-1;/i1D3;3D3,13D
• InChIKey: VVYJMANLORULPX-SQAATBNZSA-N
• XLogP: 10.58
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.72
LogP ≤ 5	10.58
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 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium?

The IUPAC name of 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium (CID 164712254) is 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium.

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

The canonical SMILES for 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;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(C(C)(C)C)c(F)cn3)[c-]ccc12.[Ir].

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

The InChIKey is VVYJMANLORULPX-SQAATBNZSA-N. The full InChI is InChI=1S/C21H18FN2S.C18H24GeN.Ir/c1-12-8-9-14-13-6-5-7-15(19(13)25-20(14)24-12)18-10-16(21(2,3)4)17(22)11-23-18;1-13(2)16-11-18(15-9-7-14(3)8-10-15)20-12-17(16)19(4,5)6;/h5-6,8-11H,1-4H3;7-9,11-13H,1-6H3;/q2*-1;/i1D3;3D3,13D;.

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

8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium has a molecular weight of 875.72 g/mol, XLogP of 10.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-5-fluoro-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium is sourced from PubChem (CID 164712254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).