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

C47H40IrN2O-2 — CID 168843125

IUPAC4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C35H30NO.C12H10N.Ir/c1-22-19-25(35(3,4)5)17-18-26(22)31-20-32(36-21-23(31)2)30-16-10-15-29-28-14-9-13-27(33(28)37-34(29)30)24-11-7-6-8-12-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-15,17-21H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3;
InChIKeyRBQNLJDMCVXICU-ZMJULBLGSA-N
MW850.12 g/mol
LogP12.55
Rot. Bonds7

About 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

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 (PubChem CID 168843125) has the molecular formula C47H40IrN2O-2 and a molecular weight of 850.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
PubChem CID168843125
Molecular FormulaC47H40IrN2O-2
Molecular Weight850.12 g/mol
Exact Mass850.33
IUPAC Name4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
SMILES[2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C35H30NO.C12H10N.Ir/c1-22-19-25(35(3,4)5)17-18-26(22)31-20-32(36-21-23(31)2)30-16-10-15-29-28-14-9-13-27(33(28)37-34(29)30)24-11-7-6-8-12-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-15,17-21H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3;
InChIKeyRBQNLJDMCVXICU-ZMJULBLGSA-N
XLogP12.55
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.12
LogP ≤ 512.55
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

4-tert-butyl-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 168843071
4-[4-tert-butyl-2-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[8-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162452662
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;tris(4-[4-methyl-2-(trideuteriomethyl)phenyl]-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine);2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 158170453
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2,5-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-[6-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 162452631
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-[6-[3-(3-phenylphenyl)phenyl]-3H-dibenzofuran-3-id-4-yl]-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156624458
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
tris(8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide);5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tris(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine
CID 158894732
iridium;2-[6-(2,3,4,5,6-pentadeuteriophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 168730311
4-[8,8,9,9,10,10-hexamethyl-4-(trideuteriomethyl)-5-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 171731144
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
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 162452766
CID 162452766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]C([2H])([2H])c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)cccc23)cc1-c1ccc(C(C)(C)C)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 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?
The InChIKey is RBQNLJDMCVXICU-ZMJULBLGSA-N. The full InChI is InChI=1S/C35H30NO.C12H10N.Ir/c1-22-19-25(35(3,4)5)17-18-26(22)31-20-32(36-21-23(31)2)30-16-10-15-29-28-14-9-13-27(33(28)37-34(29)30)24-11-7-6-8-12-24;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-15,17-21H,1-5H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D3;1D3;.
What are the key properties of 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?
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 has a molecular weight of 850.12 g/mol, XLogP of 12.55, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168843125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).