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

C55H55FGeIrN4S-2 — CID 176644248

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

[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide (PubChem CID 176644248) has the molecular formula C55H55FGeIrN4S-2 and a molecular weight of 1091.99 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide.

Molecular Properties

• Compound Name: [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide
• PubChem CID: 176644248
• Molecular Formula: C55H55FGeIrN4S-2
• Molecular Weight: 1091.99 g/mol
• Exact Mass: 1093.32
• IUPAC Name: [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide
• SMILES: Cc1ccc2c(n1)sc1cc(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc12.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)c1F.[Ir]
• InChI: InChI=1S/C37H32N3S.C18H23FGeN.Ir/c1-22(2)30-19-27(25-11-7-6-8-12-25)20-31(23(3)4)35(30)40-33-14-10-9-13-32(33)39-36(40)26-16-18-28-29-17-15-24(5)38-37(29)41-34(28)21-26;1-12(2)15-10-17(21-11-16(15)20(4,5)6)14-9-7-8-13(3)18(14)19;/h6-15,17-23H,1-5H3;7-8,10-12H,1-6H3;/q2*-1;/i;3D3,12D
• InChIKey: DUBOUHORLZEHPA-KAULTNGISA-N
• XLogP: 15.14
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1091.99
LogP ≤ 5	15.14
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 [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide?

The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide (CID 176644248) is [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide.

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

The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide is Cc1ccc2c(n1)sc1cc(-c3nc4ccccc4n3-c3c(C(C)C)cc(-c4ccccc4)cc3C(C)C)[c-]cc12.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])(C)C)c([Ge](C)(C)C)cn2)c1F.[Ir].

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

The InChIKey is DUBOUHORLZEHPA-KAULTNGISA-N. The full InChI is InChI=1S/C37H32N3S.C18H23FGeN.Ir/c1-22(2)30-19-27(25-11-7-6-8-12-25)20-31(23(3)4)35(30)40-33-14-10-9-13-32(33)39-36(40)26-16-18-28-29-17-15-24(5)38-37(29)41-34(28)21-26;1-12(2)15-10-17(21-11-16(15)20(4,5)6)14-9-7-8-13(3)18(14)19;/h6-15,17-23H,1-5H3;7-8,10-12H,1-6H3;/q2*-1;/i;3D3,12D;.

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

[4-(2-deuteriopropan-2-yl)-6-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide has a molecular weight of 1091.99 g/mol, XLogP of 15.14, 9 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-[2-fluoro-3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;2-methyl-7-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-6H-[1]benzothiolo[2,3-b]pyridin-6-ide is sourced from PubChem (CID 176644248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).