1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium

C27H27IrN2O4- — CID 58991397

IUPAC1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium
SMILESCOC(O)CC(O)OC.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.C5H12O4.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;1-8-4(6)3-5(7)9-2;/h1-12,14-16H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyBDMLBWJPLFKWBX-UHFFFAOYSA-N
MW635.74 g/mol
LogP4.58
Rot. Bonds7

About 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium

1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium (PubChem CID 58991397) has the molecular formula C27H27IrN2O4- and a molecular weight of 635.74 g/mol. Its IUPAC name is 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium.

Molecular Properties

Compound Name1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium
PubChem CID58991397
Molecular FormulaC27H27IrN2O4-
Molecular Weight635.74 g/mol
Exact Mass636.16
IUPAC Name1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium
SMILESCOC(O)CC(O)OC.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C22H15N2.C5H12O4.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;1-8-4(6)3-5(7)9-2;/h1-12,14-16H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyBDMLBWJPLFKWBX-UHFFFAOYSA-N
XLogP4.58
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.74
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,3-dimethoxypropane-1,3-diol;5-(4-fluorophenyl)-3-phenyl-2-phenylpyrazine;iridium
CID 58991490
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
3,5-diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
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
3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
CID 58991473
3,5-diphenyl-2-phenylpyrazine;iridium;pyridine-2-carboxylic acid
CID 58991422
3,5-diphenyl-2-phenylpyrazine;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 156675172
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
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
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
2,3-diphenyl-5-(4-phenylphenyl)pyrazine
CID 58991364

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium?
The IUPAC name of 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium (CID 58991397) is 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium.
What is the SMILES notation for 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium?
The canonical SMILES for 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium is COC(O)CC(O)OC.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium?
The InChIKey is BDMLBWJPLFKWBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.C5H12O4.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;1-8-4(6)3-5(7)9-2;/h1-12,14-16H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium?
1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium has a molecular weight of 635.74 g/mol, XLogP of 4.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium is sourced from PubChem (CID 58991397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).