5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile

C45H33IrN3O-2 — CID 167365946

IUPAC5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]ccc34)c([2H])c2[2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C30H17N2O.C15H16N.Ir/c31-19-23-16-17-25-24-9-6-10-26(27-11-4-5-18-32-27)29(24)33-30(25)28(23)22-14-12-21(13-15-22)20-7-2-1-3-8-20;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-9,11-18H;4-7,9-11H,1-3H3;/q2*-1;/i1D,2D,3D,7D,8D,12D,13D,14D,15D;;
InChIKeyJYRDZOUDYITYPB-CWSWYEEPSA-N
MW833.05 g/mol
LogP11.50
Rot. Bonds4

About 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile

5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile (PubChem CID 167365946) has the molecular formula C45H33IrN3O-2 and a molecular weight of 833.05 g/mol. Its IUPAC name is 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile.

Molecular Properties

Compound Name5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile
PubChem CID167365946
Molecular FormulaC45H33IrN3O-2
Molecular Weight833.05 g/mol
Exact Mass833.28
IUPAC Name5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]ccc34)c([2H])c2[2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C30H17N2O.C15H16N.Ir/c31-19-23-16-17-25-24-9-6-10-26(27-11-4-5-18-32-27)29(24)33-30(25)28(23)22-14-12-21(13-15-22)20-7-2-1-3-8-20;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-9,11-18H;4-7,9-11H,1-3H3;/q2*-1;/i1D,2D,3D,7D,8D,12D,13D,14D,15D;;
InChIKeyJYRDZOUDYITYPB-CWSWYEEPSA-N
XLogP11.50
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.05
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169077041
5-tert-butyl-2-phenylpyridine;6-(5-fluoro-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774915
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 169282640
5-tert-butyl-2-phenylpyridine;4-(3,6-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774663
iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 165386049
iridium;6-[4-[methyl-di(propan-2-yl)silyl]-5-(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;2-phenylpyridine
CID 172542755
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
5-tert-butyl-2-(3-tert-butylbenzene-6-id-1-yl)pyridine;4-(2,7-ditert-butylcarbazol-9-yl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 176851685
5-tert-butyl-2-phenylpyridine;3-(4-cyclohexylphenyl)-6-pyridin-2-yl-7H-dibenzofuran-7-ide-4-carbonitrile;iridium
CID 166037578
6-[5-[2-[3,5-bis[1,1,2,2-tetradeuterio-2-(6-phenyl-3-pyridinyl)ethyl]phenyl]-1,1,2,2-tetradeuterioethyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium(3+)
CID 170930916
iridium;4-methyl-2-phenylpyridine;6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 162505740
6-[6-deuterio-4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;pentakis(iridium);bis(4-methyl-2-phenylpyridine);5-methyl-2-phenylpyridine;tris(6-(4-methyl-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile);bis(2-phenylpyridine);4-phenyl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 163527375

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile?
The IUPAC name of 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile (CID 167365946) is 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile.
What is the SMILES notation for 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile?
The canonical SMILES for 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(-c3c(C#N)ccc4c3oc3c(-c5ccccn5)[c-]ccc34)c([2H])c2[2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile?
The InChIKey is JYRDZOUDYITYPB-CWSWYEEPSA-N. The full InChI is InChI=1S/C30H17N2O.C15H16N.Ir/c31-19-23-16-17-25-24-9-6-10-26(27-11-4-5-18-32-27)29(24)33-30(25)28(23)22-14-12-21(13-15-22)20-7-2-1-3-8-20;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h1-9,11-18H;4-7,9-11H,1-3H3;/q2*-1;/i1D,2D,3D,7D,8D,12D,13D,14D,15D;;.
What are the key properties of 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile?
5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile has a molecular weight of 833.05 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-phenylpyridine;iridium;6-pyridin-2-yl-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile is sourced from PubChem (CID 167365946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).