6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

C46H35F6IrN3Te-2 — CID 169026349

IUPAC6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2[te]c2cc(C#N)ccc23)cc1-c1ccc(C2([2H])CCC(C(F)(F)F)(C(F)(F)F)CC2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C34H25F6N2Te.C12H10N.Ir/c1-19-14-23(22-10-12-32(13-11-22,33(35,36)37)34(38,39)40)7-9-24(19)28-16-29(42-18-20(28)2)27-5-3-4-26-25-8-6-21(17-41)15-30(25)43-31(26)27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-4,6-9,14-16,18,22H,10-13H2,1-2H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3,22D;1D3;
InChIKeySMLAWOIQJUQJQE-QZPJDSEDSA-N
MW1073.67 g/mol
LogP12.69
Rot. Bonds7

About 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine

6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (PubChem CID 169026349) has the molecular formula C46H35F6IrN3Te-2 and a molecular weight of 1073.67 g/mol. Its IUPAC name is 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.

Molecular Properties

Compound Name6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID169026349
Molecular FormulaC46H35F6IrN3Te-2
Molecular Weight1073.67 g/mol
Exact Mass1076.21
IUPAC Name6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2[te]c2cc(C#N)ccc23)cc1-c1ccc(C2([2H])CCC(C(F)(F)F)(C(F)(F)F)CC2)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C34H25F6N2Te.C12H10N.Ir/c1-19-14-23(22-10-12-32(13-11-22,33(35,36)37)34(38,39)40)7-9-24(19)28-16-29(42-18-20(28)2)27-5-3-4-26-25-8-6-21(17-41)15-30(25)43-31(26)27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-4,6-9,14-16,18,22H,10-13H2,1-2H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3,22D;1D3;
InChIKeySMLAWOIQJUQJQE-QZPJDSEDSA-N
XLogP12.69
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.67
LogP ≤ 512.69
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'}

Analyze 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine with MolForge

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Related Compounds

6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]dibenzotellurophene-3-carbonitrile
CID 169026350
8-[4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide-2-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 170521593
6-[4-[2-deuterio-4-(4-deuterio-1,1-dimethylgerminan-4-yl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 176802804
2-[6,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]-4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452918
6-[4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 169301537
CID 162452652
CID 162452652
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[7-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium
CID 162452860
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168843125
6-[4-[2,6-dideuterio-4-(2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169301666
4-[2-deuterio-4-(1-deuterio-4,4-dimethylcyclohexyl)-6-(trideuteriomethyl)phenyl]-2-[6-phenyl-7-(trifluoromethyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 169301517
4-[4-(1-deuterio-4,4-dimethylcyclohexyl)-2-(trideuteriomethyl)phenyl]-2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168730306
CID 162452827
CID 162452827

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The IUPAC name of 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine (CID 169026349) is 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine.
What is the SMILES notation for 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The canonical SMILES for 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2[te]c2cc(C#N)ccc23)cc1-c1ccc(C2([2H])CCC(C(F)(F)F)(C(F)(F)F)CC2)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
The InChIKey is SMLAWOIQJUQJQE-QZPJDSEDSA-N. The full InChI is InChI=1S/C34H25F6N2Te.C12H10N.Ir/c1-19-14-23(22-10-12-32(13-11-22,33(35,36)37)34(38,39)40)7-9-24(19)28-16-29(42-18-20(28)2)27-5-3-4-26-25-8-6-21(17-41)15-30(25)43-31(26)27;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h3-4,6-9,14-16,18,22H,10-13H2,1-2H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3,22D;1D3;.
What are the key properties of 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine?
6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine has a molecular weight of 1073.67 g/mol, XLogP of 12.69, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4-[1-deuterio-4,4-bis(trifluoromethyl)cyclohexyl]-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzotellurophen-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine is sourced from PubChem (CID 169026349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).