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)

C115H98Ir4N7O2-7 — CID 162263245

IUPAC5-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)
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3[c-]cccc3)nc2)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C18H14N.2C17H12N.C12H10N.2C11H8N.C11H20O2.4Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-19-18(13-16)15-8-3-2-4-9-15;2*1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h2-10,12-13H,1H3;2-8,10-13H,1H3;2*1-9,11-13H;2-7,9H,1H3;2*1-6,8-9H;7,12H,1-6H3;;;;/q7*-1;;;;;/i;;1D,3D,4D,7D,8D;;;;;;;;;
InChIKeyMKAOEMHVKQACJO-XCEZIGAGSA-N
MW2383.99 g/mol
LogP28.51
Rot. Bonds12

About 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)

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) (PubChem CID 162263245) has the molecular formula C115H98Ir4N7O2-7 and a molecular weight of 2383.99 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name5-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)
PubChem CID162263245
Molecular FormulaC115H98Ir4N7O2-7
Molecular Weight2383.99 g/mol
Exact Mass2385.67
IUPAC Name5-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)
SMILESCC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3[c-]cccc3)nc2)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C18H14N.2C17H12N.C12H10N.2C11H8N.C11H20O2.4Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-19-18(13-16)15-8-3-2-4-9-15;2*1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h2-10,12-13H,1H3;2-8,10-13H,1H3;2*1-9,11-13H;2-7,9H,1H3;2*1-6,8-9H;7,12H,1-6H3;;;;/q7*-1;;;;;/i;;1D,3D,4D,7D,8D;;;;;;;;;
InChIKeyMKAOEMHVKQACJO-XCEZIGAGSA-N
XLogP28.51
TPSA127.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002383.99
LogP ≤ 528.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 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) with MolForge

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Related Compounds

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
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
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
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
4-tert-butyl-2-phenylpyridine;5-(3,4-dimethylphenyl)-2-phenylpyridine;tetrakis(iridium);5-(2-methylphenyl)-2-phenylpyridine;bis(5-phenyl-2-phenylpyridine);2-phenylpyridine
CID 160687812
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
tetrakis(iridium);4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;5-methyl-2-phenylpyridine;bis(5-phenyl-2-phenylpyridine);2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine;2,4,5-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriobenzene-6-id-1-yl)pyridine
CID 160734871
pentakis(iridium);bis(4-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine);5-methyl-2-(4-phenylbenzene-6-id-1-yl)pyridine;4-methyl-5-phenyl-2-phenylpyridine;2-methyl-6-phenylpyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine;tetrakis(2-phenylpyridine)
CID 162204735
2-[3-(9H-fluoren-9-yl)benzene-6-id-1-yl]pyridine;tetrakis(iridium);2-(3-methyl-4-phenylbenzene-6-id-1-yl)pyridine;4-(2-methylphenyl)-2-phenylpyridine;4-methyl-5-phenyl-2-phenylpyridine;bis(2-phenylpyridine)
CID 159704939
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CC(C)(C)C(=O)C=C(O)C(C)(C)C.Cc1c[c-]c(-c2ccccn2)cc1.Cc1cc(-c2[c-]cccc2)ncc1-c1ccccc1.Cc1ccccc1-c1ccnc(-c2[c-]cccc2)c1.[2H]c1c([2H])c([2H])c(-c2ccc(-c3[c-]cccc3)nc2)c([2H])c1[2H].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccc(-c2ccccc2)cn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 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)?
The InChIKey is MKAOEMHVKQACJO-XCEZIGAGSA-N. The full InChI is InChI=1S/2C18H14N.2C17H12N.C12H10N.2C11H8N.C11H20O2.4Ir/c1-14-12-18(16-10-6-3-7-11-16)19-13-17(14)15-8-4-2-5-9-15;1-14-7-5-6-10-17(14)16-11-12-19-18(13-16)15-8-3-2-4-9-15;2*1-3-7-14(8-4-1)16-11-12-17(18-13-16)15-9-5-2-6-10-15;1-10-5-7-11(8-6-10)12-4-2-3-9-13-12;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;;;;/h2-10,12-13H,1H3;2-8,10-13H,1H3;2*1-9,11-13H;2-7,9H,1H3;2*1-6,8-9H;7,12H,1-6H3;;;;/q7*-1;;;;;/i;;1D,3D,4D,7D,8D;;;;;;;;;.
What are the key properties of 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)?
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) has a molecular weight of 2383.99 g/mol, XLogP of 28.51, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 162263245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).