iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine

C21H23IrN2O2- — CID 58991487

IUPACiridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cnc(-c2ccccc2)cn1
InChIInChI=1S/C16H11N2.C5H12O2.Ir/c1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14;1-4(6)3-5(2)7;/h1-9,11-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyNQDLOAQIFNAWKS-UHFFFAOYSA-N
MW527.64 g/mol
LogP3.75
Rot. Bonds4

About iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine

iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine (PubChem CID 58991487) has the molecular formula C21H23IrN2O2- and a molecular weight of 527.64 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
PubChem CID58991487
Molecular FormulaC21H23IrN2O2-
Molecular Weight527.64 g/mol
Exact Mass528.14
IUPAC Nameiridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cnc(-c2ccccc2)cn1
InChIInChI=1S/C16H11N2.C5H12O2.Ir/c1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14;1-4(6)3-5(2)7;/h1-9,11-12H;4-7H,3H2,1-2H3;/q-1;;
InChIKeyNQDLOAQIFNAWKS-UHFFFAOYSA-N
XLogP3.75
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.64
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
CID 58991473
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
1,3-dimethoxypropane-1,3-diol;3,5-diphenyl-2-phenylpyrazine;iridium
CID 58991397
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
bis(5-ethyl-2-phenylpyridine);iridium;methanol
CID 165162090
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine?
The IUPAC name of iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine (CID 58991487) is iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine.
What is the SMILES notation for iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine?
The canonical SMILES for iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1cnc(-c2ccccc2)cn1.
What is the InChIKey of iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine?
The InChIKey is NQDLOAQIFNAWKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C5H12O2.Ir/c1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14;1-4(6)3-5(2)7;/h1-9,11-12H;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine?
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine has a molecular weight of 527.64 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine is sourced from PubChem (CID 58991487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).