3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C33H35IrN2O2- — CID 156675172

IUPAC3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.C11H20O2.Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-12,14-16H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyYNOILDUIYBYSSZ-HXIBTQJOSA-N
MW683.87 g/mol
LogP8.36
Rot. Bonds4

About 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 156675172) has the molecular formula C33H35IrN2O2- and a molecular weight of 683.87 g/mol. Its IUPAC name is 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID156675172
Molecular FormulaC33H35IrN2O2-
Molecular Weight683.87 g/mol
Exact Mass684.23
IUPAC Name3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.C11H20O2.Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-12,14-16H;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyYNOILDUIYBYSSZ-HXIBTQJOSA-N
XLogP8.36
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-fluoro-3-phenylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 58281778
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-phenylisoquinoline
CID 58239785
3,5-diphenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
CID 58991422
3,5-diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium
CID 58991397
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;5-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 58239768
3,5-diphenyl-2-phenylpyrazine;2-(1-hydroxyethyl)cyclohexan-1-ol;iridium
CID 140608905
1,3-dimethoxypropane-1,3-diol;5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium
CID 58991490
4,6-bis(4-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;4,6-bis(4-methylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;2,4-bis(4-methylphenyl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine;5-(4-tert-butylphenyl)-2-(6-phenyl-3-pyridinyl)pyrimidine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;hexakis(iridium);5-methyl-2-(6-phenyl-3-pyridinyl)pyrimidine
CID 157463631
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)
CID 158838229

Frequently Asked Questions

What is the IUPAC name of 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 156675172) is 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is YNOILDUIYBYSSZ-HXIBTQJOSA-N. The full InChI is InChI=1S/C22H15N2.C11H20O2.Ir/c1-4-10-17(11-5-1)20-16-23-21(18-12-6-2-7-13-18)22(24-20)19-14-8-3-9-15-19;1-10(2,3)8(12)7-9(13)11(4,5)6;/h1-12,14-16H;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 683.87 g/mol, XLogP of 8.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 156675172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).