[4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

C54H50F2GeIrN4S-2 — CID 156669864

About [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium

[4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (PubChem CID 156669864) has the molecular formula C54H50F2GeIrN4S-2 and a molecular weight of 1094.94 g/mol. Its IUPAC name is [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

• Compound Name: [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
• PubChem CID: 156669864
• Molecular Formula: C54H50F2GeIrN4S-2
• Molecular Weight: 1094.94 g/mol
• Exact Mass: 1096.29
• IUPAC Name: [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
• SMILES: Cc1cc(C)c(-n2c(-c3[c-]ccc4c3sc3nccc(-c5cc(F)cc(F)c5)c34)nc3ccccc32)c(C)c1.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])([2H])C3CCCC3)c([Ge](C)(C)C)cn2)c1.[Ir]
• InChI: InChI=1S/C33H22F2N3S.C21H28GeN.Ir/c1-18-13-19(2)30(20(3)14-18)38-28-10-5-4-9-27(28)37-32(38)26-8-6-7-25-29-24(11-12-36-33(29)39-31(25)26)21-15-22(34)17-23(35)16-21;1-16-8-7-11-18(12-16)21-14-19(13-17-9-5-6-10-17)20(15-23-21)22(2,3)4;/h4-7,9-17H,1-3H3;7-8,12,14-15,17H,5-6,9-10,13H2,1-4H3;/q2*-1;/i;1D3,13D2
• InChIKey: JYTOQMIGICJXFW-MFXDLXTISA-N
• XLogP: 14.26
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1094.94
LogP ≤ 5	14.26
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-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The IUPAC name of [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium (CID 156669864) is [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium.

What is the SMILES notation for [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The canonical SMILES for [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is Cc1cc(C)c(-n2c(-c3[c-]ccc4c3sc3nccc(-c5cc(F)cc(F)c5)c34)nc3ccccc32)c(C)c1.[2H]C([2H])([2H])c1cc[c-]c(-c2cc(C([2H])([2H])C3CCCC3)c([Ge](C)(C)C)cn2)c1.[Ir].

What is the InChIKey of [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

The InChIKey is JYTOQMIGICJXFW-MFXDLXTISA-N. The full InChI is InChI=1S/C33H22F2N3S.C21H28GeN.Ir/c1-18-13-19(2)30(20(3)14-18)38-28-10-5-4-9-27(28)37-32(38)26-8-6-7-25-29-24(11-12-36-33(29)39-31(25)26)21-15-22(34)17-23(35)16-21;1-16-8-7-11-18(12-16)21-14-19(13-17-9-5-6-10-17)20(15-23-21)22(2,3)4;/h4-7,9-17H,1-3H3;7-8,12,14-15,17H,5-6,9-10,13H2,1-4H3;/q2*-1;/i;1D3,13D2;.

What are the key properties of [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium?

[4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium has a molecular weight of 1094.94 g/mol, XLogP of 14.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[cyclopentyl(dideuterio)methyl]-6-[3-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;4-(3,5-difluorophenyl)-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 156669864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).