2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)

C57H76Ir2N4O4-2 — CID 158838229

IUPAC2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1nc(-c2ccccc2)c(C)nc1-c1[c-]cccc1.Cc1nc(-c2ccccc2)cnc1-c1[c-]cccc1.[Ir].[Ir]
InChIInChI=1S/C18H15N2.C17H13N2.2C11H24O2.2Ir/c1-13-17(15-9-5-3-6-10-15)20-14(2)18(19-13)16-11-7-4-8-12-16;1-13-17(15-10-6-3-7-11-15)18-12-16(19-13)14-8-4-2-5-9-14;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h3-11H,1-2H3;2-10,12H,1H3;2*8-9,12-13H,7H2,1-6H3;;/q2*-1;;;;
InChIKeyOYKKIIRDIVEKMK-UHFFFAOYSA-N
MW1265.69 g/mol
LogP12.52
Rot. Bonds8

About 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)

2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol) (PubChem CID 158838229) has the molecular formula C57H76Ir2N4O4-2 and a molecular weight of 1265.69 g/mol. Its IUPAC name is 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol).

Molecular Properties

Compound Name2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)
PubChem CID158838229
Molecular FormulaC57H76Ir2N4O4-2
Molecular Weight1265.69 g/mol
Exact Mass1266.51
IUPAC Name2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)
SMILESCC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1nc(-c2ccccc2)c(C)nc1-c1[c-]cccc1.Cc1nc(-c2ccccc2)cnc1-c1[c-]cccc1.[Ir].[Ir]
InChIInChI=1S/C18H15N2.C17H13N2.2C11H24O2.2Ir/c1-13-17(15-9-5-3-6-10-15)20-14(2)18(19-13)16-11-7-4-8-12-16;1-13-17(15-10-6-3-7-11-15)18-12-16(19-13)14-8-4-2-5-9-14;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h3-11H,1-2H3;2-10,12H,1H3;2*8-9,12-13H,7H2,1-6H3;;/q2*-1;;;;
InChIKeyOYKKIIRDIVEKMK-UHFFFAOYSA-N
XLogP12.52
TPSA132.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001265.69
LogP ≤ 512.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
CID 59844775
2,8-dimethylnonane-4,6-diol;5-(2,6-dimethylphenyl)-3-phenyl-2-phenylpyrazine;bis(3,5-diphenyl-2-phenylpyrazine);tetrakis(iridium);2-(3-methylbenzene-6-id-1-yl)-3-(3-methylphenyl)-5-phenylpyrazine;bis(pentane-2,4-diol);2,2,6,6-tetramethylheptane-3,5-diol
CID 162159541
1,3-dimethoxypropane-1,3-diol;5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium
CID 58991490
tetrakis(iridium);2-(4-methylbenzene-6-id-1-yl)-3-(4-methylphenyl)-5-phenylpyrazine;2-methyl-3,5-diphenyl-6-phenylpyrazine;3-naphthalen-1-yl-5-phenyl-2-phenylpyrazine;tetrakis(pentane-2,4-diol);5-phenyl-2-phenyl-3-(4-phenylphenyl)pyrazine
CID 157322480
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
3,5-dimethyl-2-phenylpyrazine;iridium
CID 58894530
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
3,5-diphenyl-2-phenylpyrazine;2-(1-hydroxyethyl)cyclohexan-1-ol;iridium
CID 140608905

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The IUPAC name of 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) is 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol).
What is the SMILES notation for 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The canonical SMILES for 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol) is CC(C)(C)C(O)CC(O)C(C)(C)C.CC(C)(C)C(O)CC(O)C(C)(C)C.Cc1nc(-c2ccccc2)c(C)nc1-c1[c-]cccc1.Cc1nc(-c2ccccc2)cnc1-c1[c-]cccc1.[Ir].[Ir].
What is the InChIKey of 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
The InChIKey is OYKKIIRDIVEKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2.C17H13N2.2C11H24O2.2Ir/c1-13-17(15-9-5-3-6-10-15)20-14(2)18(19-13)16-11-7-4-8-12-16;1-13-17(15-10-6-3-7-11-15)18-12-16(19-13)14-8-4-2-5-9-14;2*1-10(2,3)8(12)7-9(13)11(4,5)6;;/h3-11H,1-2H3;2-10,12H,1H3;2*8-9,12-13H,7H2,1-6H3;;/q2*-1;;;;.
What are the key properties of 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol)?
2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol) has a molecular weight of 1265.69 g/mol, XLogP of 12.52, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-6-phenyl-3-phenylpyrazine;bis(iridium);3-methyl-5-phenyl-2-phenylpyrazine;bis(2,2,6,6-tetramethylheptane-3,5-diol) is sourced from PubChem (CID 158838229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).