4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile

C76H59Ir4N5O2-4 — CID 157399670

IUPAC4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile
SMILESCC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.N#Cc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3[c-]cccc3)nc2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]cccc3)cc2C)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C18H11N2.2C18H14N.C17H12N.C5H8O2.4Ir/c19-12-14-6-8-15(9-7-14)17-10-11-18(20-13-17)16-4-2-1-3-5-16;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;;;;/h1-4,6-11,13H;2*2-10,12-13H,1H3;1-9,11-13H;3,6H,1-2H3;;;;/q4*-1;;;;;/i;2D,4D,5D,8D,9D;;1D,3D,4D,7D,8D;;;;;
InChIKeyGNAFMKKEEHUILC-IMWWONDVSA-N
MW1853.27 g/mol
LogP18.38
Rot. Bonds9

About 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile

4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile (PubChem CID 157399670) has the molecular formula C76H59Ir4N5O2-4 and a molecular weight of 1853.27 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile
PubChem CID157399670
Molecular FormulaC76H59Ir4N5O2-4
Molecular Weight1853.27 g/mol
Exact Mass1855.38
IUPAC Name4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile
SMILESCC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.N#Cc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3[c-]cccc3)nc2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]cccc3)cc2C)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C18H11N2.2C18H14N.C17H12N.C5H8O2.4Ir/c19-12-14-6-8-15(9-7-14)17-10-11-18(20-13-17)16-4-2-1-3-5-16;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;;;;/h1-4,6-11,13H;2*2-10,12-13H,1H3;1-9,11-13H;3,6H,1-2H3;;;;/q4*-1;;;;;/i;2D,4D,5D,8D,9D;;1D,3D,4D,7D,8D;;;;;
InChIKeyGNAFMKKEEHUILC-IMWWONDVSA-N
XLogP18.38
TPSA112.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001853.27
LogP ≤ 518.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile with MolForge

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Related Compounds

5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2-methylphenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 162263245
4-hydroxypent-3-en-2-one;pentakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 161433319
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
4-hydroxypent-3-en-2-one;pentakis(iridium);tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;tris(4-methyl-5-phenyl-2-phenylpyridine)
CID 159227888
pentakis(iridium);2-(4-methylbenzene-6-id-1-yl)pyridine;4-(2-methylphenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;4-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;bis(5-phenyl-2-phenylpyridine);tris(2-phenylpyridine)
CID 159371989
5-(4-fluorophenyl)-4-methyl-2-phenylpyridine;tris(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-phenylisoquinoline;2-phenylpyridine;pyridine-2-carboxylic acid
CID 161412074
5-(3,5-dimethylphenyl)-4-methyl-2-phenylpyridine;4-(2,4-dimethylphenyl)-2-phenylpyridine;pentakis(4-hydroxypent-3-en-2-one);pentakis(iridium);2-(3-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-(3-methylphenyl)-2-phenylpyridine;4-(4-methylphenyl)-2-phenylpyridine
CID 161259321
2-(3,5-dimethylbenzene-6-id-1-yl)-4,5-dimethylquinoline;4-(3,5-dimethylphenyl)-2-phenylpyridine;bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(2-methylbenzene-6-id-1-yl)pyridine;4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;3-methyl-2-phenylpyridine
CID 169428713
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-4-methyl-2-[3-(3-phenylphenyl)benzene-6-id-1-yl]pyridine;iridium(3+)
CID 153457886
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
5,10-bis(2,6-dimethylphenyl)-4-(6-phenyl-3-pyridinyl)benzo[b][1,4]benzazaborinine;4-hydroxypent-3-en-2-one;iridium
CID 146957225

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile?
The IUPAC name of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile (CID 157399670) is 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile?
The canonical SMILES for 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile is CC(=O)C=C(C)O.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.N#Cc1ccc(-c2ccc(-c3[c-]cccc3)nc2)cc1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3[c-]cccc3)nc2)c([2H])c1[2H].[2H]c1c([2H])c([2H])c(-c2cnc(-c3[c-]cccc3)cc2C)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile?
The InChIKey is GNAFMKKEEHUILC-IMWWONDVSA-N. The full InChI is InChI=1S/C18H11N2.2C18H14N.C17H12N.C5H8O2.4Ir/c19-12-14-6-8-15(9-7-14)17-10-11-18(20-13-17)16-4-2-1-3-5-16;2*1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-4(6)3-5(2)7;;;;/h1-4,6-11,13H;2*2-10,12-13H,1H3;1-9,11-13H;3,6H,1-2H3;;;;/q4*-1;;;;;/i;2D,4D,5D,8D,9D;;1D,3D,4D,7D,8D;;;;;.
What are the key properties of 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile?
4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile has a molecular weight of 1853.27 g/mol, XLogP of 18.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;tetrakis(iridium);4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;5-(2,3,4,5,6-pentadeuteriophenyl)-2-phenylpyridine;4-(6-phenyl-3-pyridinyl)benzonitrile is sourced from PubChem (CID 157399670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).