6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium

C41H33IrN3O-2 — CID 169282640

IUPAC6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C26H17N2O.C15H16N.Ir/c1-16-13-23(28-15-17(16)2)22-10-6-9-20-21-12-11-19(14-27)24(26(21)29-25(20)22)18-7-4-3-5-8-18;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-9,11-13,15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;
InChIKeyZTFMHQMJHUBTPO-ADBWCSELSA-N
MW781.99 g/mol
LogP10.45
Rot. Bonds5

About 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium

6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium (PubChem CID 169282640) has the molecular formula C41H33IrN3O-2 and a molecular weight of 781.99 g/mol. Its IUPAC name is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium.

Molecular Properties

Compound Name6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
PubChem CID169282640
Molecular FormulaC41H33IrN3O-2
Molecular Weight781.99 g/mol
Exact Mass782.26
IUPAC Name6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
SMILESCC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1C([2H])([2H])[2H].[Ir]
InChIInChI=1S/C26H17N2O.C15H16N.Ir/c1-16-13-23(28-15-17(16)2)22-10-6-9-20-21-12-11-19(14-27)24(26(21)29-25(20)22)18-7-4-3-5-8-18;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-9,11-13,15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;
InChIKeyZTFMHQMJHUBTPO-ADBWCSELSA-N
XLogP10.45
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.99
LogP ≤ 510.45
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;6-(5-fluoro-2-pyridinyl)-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;iridium
CID 168774915
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;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
5-tert-butyl-2-phenylpyridine;iridium;4-phenanthren-2-yl-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 169077041
6-[5-tert-butyl-4-[difluoro(trimethylsilyl)methyl]-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;[2,2-dideuterio-1,1-difluoro-2-[2-phenyl-5-(trideuteriomethyl)-4-pyridinyl]ethyl]-trimethylsilane;iridium
CID 170533881
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-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-9-(2-deuteriopropan-2-yl)-4-(2,7-ditert-butylcarbazol-9-yl)-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium
CID 176851391
iridium;5-methyl-2-phenylpyridine;4-[3-(4-phenylphenyl)phenyl]-6-pyridin-2-yl-7H-dibenzofuran-7-ide-3-carbonitrile
CID 165386049
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
6-[4-[4-(2-tert-butyl-1,3-oxazol-5-yl)-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-4-[4-(trifluoromethyl)phenyl]-7H-dibenzofuran-7-ide-3-carbonitrile;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 169301588
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenylpyridine;iridium;2-(9H-phenanthro[1,2-b][1]benzofuran-9-id-10-yl)-4,5-bis(trideuteriomethyl)pyridine
CID 177109120

Frequently Asked Questions

What is the IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?
The IUPAC name of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium (CID 169282640) is 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium.
What is the SMILES notation for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?
The canonical SMILES for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium is CC(C)(C)c1ccc(-c2[c-]cccc2)nc1.[2H]C([2H])([2H])c1cnc(-c2[c-]ccc3c2oc2c(-c4ccccc4)c(C#N)ccc23)cc1C([2H])([2H])[2H].[Ir].
What is the InChIKey of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?
The InChIKey is ZTFMHQMJHUBTPO-ADBWCSELSA-N. The full InChI is InChI=1S/C26H17N2O.C15H16N.Ir/c1-16-13-23(28-15-17(16)2)22-10-6-9-20-21-12-11-19(14-27)24(26(21)29-25(20)22)18-7-4-3-5-8-18;1-15(2,3)13-9-10-14(16-11-13)12-7-5-4-6-8-12;/h3-9,11-13,15H,1-2H3;4-7,9-11H,1-3H3;/q2*-1;/i1D3,2D3;;.
What are the key properties of 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium?
6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium has a molecular weight of 781.99 g/mol, XLogP of 10.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,5-bis(trideuteriomethyl)-2-pyridinyl]-4-phenyl-7H-dibenzofuran-7-ide-3-carbonitrile;5-tert-butyl-2-phenylpyridine;iridium is sourced from PubChem (CID 169282640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).