[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

C48H40FGeIrN4OS — CID 156672195

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

[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (PubChem CID 156672195) has the molecular formula C48H40FGeIrN4OS and a molecular weight of 1010.80 g/mol. Its IUPAC name is [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

Molecular Properties

• Compound Name: [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
• PubChem CID: 156672195
• Molecular Formula: C48H40FGeIrN4OS
• Molecular Weight: 1010.80 g/mol
• Exact Mass: 1012.21
• IUPAC Name: [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
• SMILES: Cc1ccc2c(n1)sc1c(C3[N-]c4ccccc4N3c3ccc(C)c4c3oc3ccccc34)[c-]ccc12.[2H]C([2H])([2H])c1cc(-c2[c-]ccc(C([2H])([2H])[2H])c2F)ncc1[Ge](C)(C)C.[Ir+3]
• InChI: InChI=1S/C32H21N3OS.C16H19FGeN.Ir/c1-18-14-17-26(29-28(18)22-8-3-6-13-27(22)36-29)35-25-12-5-4-11-24(25)34-31(35)23-10-7-9-20-21-16-15-19(2)33-32(21)37-30(20)23;1-11-7-6-8-13(16(11)17)15-9-12(2)14(10-19-15)18(3,4)5;/h3-9,11-17,31H,1-2H3;6-7,9-10H,1-5H3;/q-2;-1;+3/i;1D3,2D3
• InChIKey: PJFAROKWKPELKW-RUHQGNAASA-N
• XLogP: 13.47
• TPSA: 56.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.80
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?

The IUPAC name of [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (CID 156672195) is [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

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

The canonical SMILES for [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is Cc1ccc2c(n1)sc1c(C3[N-]c4ccccc4N3c3ccc(C)c4c3oc3ccccc34)[c-]ccc12.[2H]C([2H])([2H])c1cc(-c2[c-]ccc(C([2H])([2H])[2H])c2F)ncc1[Ge](C)(C)C.[Ir+3].

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

The InChIKey is PJFAROKWKPELKW-RUHQGNAASA-N. The full InChI is InChI=1S/C32H21N3OS.C16H19FGeN.Ir/c1-18-14-17-26(29-28(18)22-8-3-6-13-27(22)36-29)35-25-12-5-4-11-24(25)34-31(35)23-10-7-9-20-21-16-15-19(2)33-32(21)37-30(20)23;1-11-7-6-8-13(16(11)17)15-9-12(2)14(10-19-15)18(3,4)5;/h3-9,11-17,31H,1-2H3;6-7,9-10H,1-5H3;/q-2;-1;+3/i;1D3,2D3;.

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

[6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide has a molecular weight of 1010.80 g/mol, XLogP of 13.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)-3-pyridinyl]-trimethylgermane;iridium(3+);2-methyl-8-[1-(1-methyldibenzofuran-4-yl)-2H-benzimidazol-3-id-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is sourced from PubChem (CID 156672195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).