7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium

C40H36F4IrN2S-2 — CID 169301173

IUPAC7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
SMILESCc1[c-]c(-c2nccc3c(C)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)cc(C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C27H25F3NS.C13H11FN.Ir/c1-16-12-17(2)14-21(13-16)23-25-22(10-11-31-23)18(3)24(32-25)20-8-6-19(7-9-20)15-26(4,5)27(28,29)30;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h6-13H,15H2,1-5H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyZPMBGLQKZCTYFQ-RUHQGNAASA-N
MW851.05 g/mol
LogP11.79
Rot. Bonds7

About 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium

7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium (PubChem CID 169301173) has the molecular formula C40H36F4IrN2S-2 and a molecular weight of 851.05 g/mol. Its IUPAC name is 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium.

Molecular Properties

Compound Name7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
PubChem CID169301173
Molecular FormulaC40H36F4IrN2S-2
Molecular Weight851.05 g/mol
Exact Mass851.26
IUPAC Name7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
SMILESCc1[c-]c(-c2nccc3c(C)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)cc(C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C27H25F3NS.C13H11FN.Ir/c1-16-12-17(2)14-21(13-16)23-25-22(10-11-31-23)18(3)24(32-25)20-8-6-19(7-9-20)15-26(4,5)27(28,29)30;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h6-13H,15H2,1-5H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyZPMBGLQKZCTYFQ-RUHQGNAASA-N
XLogP11.79
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.05
LogP ≤ 511.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium with MolForge

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Related Compounds

1,2-Bis[2-methyl-5-(2-pyridyl)-3-thienyl]-3,3,4,4,5,5-hexafluorocyclopentene
CID 101338868
4-[4-[3,3,4,4,5,5-Hexafluoro-2-[2-methyl-5-(2-methyl-4-pyridinyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-2-methylpyridine
CID 102108113
2-[3,3,4,4,5,5-Hexafluoro-2-(3-methylthieno[2,3-b]pyridin-2-yl)cyclopenten-1-yl]-3-methylthieno[2,3-b]pyridine
CID 21044740
Tris(2-(1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 22635189
iridium;3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;2-(3H-thiophen-3-id-2-yl)pyridine
CID 59859409
4-(2-Benzyl-3-pyridinyl)-7-(2-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridine
CID 69254644
4-(3-Benzyl-2-pyridinyl)-7-(2-fluorophenyl)-3-(4-methylphenyl)thieno[3,2-c]pyridine
CID 69254645
2-(4-Fluorophenyl)-3-pyridin-4-ylthieno[2,3-c]pyridine
CID 85817816
3-(4-Fluorophenyl)-7-(4-methyl-3-pyridinyl)thieno[3,2-b]pyridine
CID 89478780
4-[2-[4-[2-[2,4-Dimethyl-5-(2-pyridin-4-ylethenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]ethenyl]pyridine
CID 90714816
4-(4-Tert-butylphenyl)-2-(2,4-difluorophenyl)thieno[3,2-c]pyridine
CID 121382362
4-(4-Tert-butylphenyl)-2-(2,3-difluorophenyl)thieno[3,2-c]pyridine
CID 121382364

Frequently Asked Questions

What is the IUPAC name of 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
The IUPAC name of 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium (CID 169301173) is 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium.
What is the SMILES notation for 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
The canonical SMILES for 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium is Cc1[c-]c(-c2nccc3c(C)c(-c4ccc(CC(C)(C)C(F)(F)F)cc4)sc23)cc(C)c1.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
The InChIKey is ZPMBGLQKZCTYFQ-RUHQGNAASA-N. The full InChI is InChI=1S/C27H25F3NS.C13H11FN.Ir/c1-16-12-17(2)14-21(13-16)23-25-22(10-11-31-23)18(3)24(32-25)20-8-6-19(7-9-20)15-26(4,5)27(28,29)30;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h6-13H,15H2,1-5H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium?
7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium has a molecular weight of 851.05 g/mol, XLogP of 11.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,5-dimethylbenzene-6-id-1-yl)-3-methyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium is sourced from PubChem (CID 169301173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).