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

C38H32F4IrN2S-2 — CID 169301228

IUPAC2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C25H21F3NS.C13H11FN.Ir/c1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h4-7,9-14H,15H2,1-3H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyOTPXONSLIBXAPJ-RUHQGNAASA-N
MW823.00 g/mol
LogP11.17
Rot. Bonds7

About 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-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;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (PubChem CID 169301228) has the molecular formula C38H32F4IrN2S-2 and a molecular weight of 823.00 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
PubChem CID169301228
Molecular FormulaC38H32F4IrN2S-2
Molecular Weight823.00 g/mol
Exact Mass823.22
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine
SMILESCc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C25H21F3NS.C13H11FN.Ir/c1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h4-7,9-14H,15H2,1-3H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;
InChIKeyOTPXONSLIBXAPJ-RUHQGNAASA-N
XLogP11.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.00
LogP ≤ 511.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine (CID 169301228) is 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine.
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is Cc1c(-c2ccc(CC(C)(C)C(F)(F)F)cc2)sc2c(-c3[c-]cccc3)nccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cc(F)cc2)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine?
The InChIKey is OTPXONSLIBXAPJ-RUHQGNAASA-N. The full InChI is InChI=1S/C25H21F3NS.C13H11FN.Ir/c1-16-20-13-14-29-21(18-7-5-4-6-8-18)23(20)30-22(16)19-11-9-17(10-12-19)15-24(2,3)25(26,27)28;1-9-7-13(15-8-10(9)2)11-3-5-12(14)6-4-11;/h4-7,9-14H,15H2,1-3H3;3,5-8H,1-2H3;/q2*-1;/i;1D3,2D3;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-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;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine has a molecular weight of 823.00 g/mol, XLogP of 11.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-4,5-bis(trideuteriomethyl)pyridine;iridium;3-methyl-7-phenyl-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridine is sourced from PubChem (CID 169301228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).