5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium

C40H40F4IrN2SSi-2 — CID 169301087

IUPAC5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium
SMILESCC(C)(C)c1cc(-c2cc3cc([Si](C)(C)C)ccc3cn2)[c-]c2sc(C(F)(F)F)cc12.CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C25H25F3NSSi.C15H15FN.Ir/c1-24(2,3)20-10-17(12-22-19(20)13-23(30-22)25(26,27)28)21-11-16-9-18(31(4,5)6)8-7-15(16)14-29-21;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-11,13-14H,1-6H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyXUDXCOLFRDGCAL-UHFFFAOYSA-N
MW877.14 g/mol
LogP11.76
Rot. Bonds3

About 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium

5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium (PubChem CID 169301087) has the molecular formula C40H40F4IrN2SSi-2 and a molecular weight of 877.14 g/mol. Its IUPAC name is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium.

Molecular Properties

Compound Name5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium
PubChem CID169301087
Molecular FormulaC40H40F4IrN2SSi-2
Molecular Weight877.14 g/mol
Exact Mass877.23
IUPAC Name5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium
SMILESCC(C)(C)c1cc(-c2cc3cc([Si](C)(C)C)ccc3cn2)[c-]c2sc(C(F)(F)F)cc12.CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir]
InChIInChI=1S/C25H25F3NSSi.C15H15FN.Ir/c1-24(2,3)20-10-17(12-22-19(20)13-23(30-22)25(26,27)28)21-11-16-9-18(31(4,5)6)8-7-15(16)14-29-21;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-11,13-14H,1-6H3;4,6-10H,1-3H3;/q2*-1;
InChIKeyXUDXCOLFRDGCAL-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.14
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2,2,2-trifluoroethane-1,1-diol
CID 20870829
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-(2H-naphthalen-2-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine
CID 162709288
2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine;iridium;2-phenylpyridine
CID 162483808
[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;2-(2H-naphthalen-2-id-1-yl)-4-(1-phenylethyl)pyridine
CID 162707677
2-(3H-dibenzothiophen-3-id-4-yl)-4-methyl-5-phenylpyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 164712128
1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4,8-dimethyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridine;2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium
CID 169301129
4-[4-(4-tert-butylphenyl)-2,6-di(propan-2-yl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 171723980
6-tert-butyl-3-phenyl-[1]benzofuro[3,2-c]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 169291733
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzoxazole;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 176584107
4-(2,4-ditert-butylphenyl)-2-(2-fluoro-9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)pyridine;2-(4-fluorobenzene-6-id-1-yl)-5-phenylpyridine;iridium
CID 169299558
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;bis(2-(4-fluorobenzene-6-id-1-yl)-5-methylpyridine);iridium(3+);hexafluorophosphate
CID 129316191
bis(4-tert-butyl-2-(4-tert-butylbenzene-6-id-1-yl)pyridine);iridium(3+);5-(trifluoromethyl)-2-[5-(trifluoromethyl)-2-pyridinyl]pyridine;hexafluorophosphate
CID 165430929

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium?
The IUPAC name of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium (CID 169301087) is 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium.
What is the SMILES notation for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium?
The canonical SMILES for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium is CC(C)(C)c1cc(-c2cc3cc([Si](C)(C)C)ccc3cn2)[c-]c2sc(C(F)(F)F)cc12.CC(C)(C)c1ccc(-c2[c-]cc(F)cc2)nc1.[Ir].
What is the InChIKey of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium?
The InChIKey is XUDXCOLFRDGCAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3NSSi.C15H15FN.Ir/c1-24(2,3)20-10-17(12-22-19(20)13-23(30-22)25(26,27)28)21-11-16-9-18(31(4,5)6)8-7-15(16)14-29-21;1-15(2,3)12-6-9-14(17-10-12)11-4-7-13(16)8-5-11;/h7-11,13-14H,1-6H3;4,6-10H,1-3H3;/q2*-1;.
What are the key properties of 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium?
5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium has a molecular weight of 877.14 g/mol, XLogP of 11.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(4-fluorobenzene-6-id-1-yl)pyridine;[3-[4-tert-butyl-2-(trifluoromethyl)-7H-1-benzothiophen-7-id-6-yl]isoquinolin-6-yl]-trimethylsilane;iridium is sourced from PubChem (CID 169301087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).