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

C21H23IrN2O2- — CID 158783712

IUPACiridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C16H11N2.C5H12O2.Ir/c1-3-7-13(8-4-1)15-11-17-16(18-12-15)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;;
InChIKeyKPHXENSJOCQZIP-UHFFFAOYSA-N
MW527.64 g/mol
LogP3.75
Rot. Bonds4

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

iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine (PubChem CID 158783712) 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-phenylpyrimidine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
PubChem CID158783712
Molecular FormulaC21H23IrN2O2-
Molecular Weight527.64 g/mol
Exact Mass528.14
IUPAC Nameiridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
SMILESCC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)cn1
InChIInChI=1S/C16H11N2.C5H12O2.Ir/c1-3-7-13(8-4-1)15-11-17-16(18-12-15)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;;
InChIKeyKPHXENSJOCQZIP-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-phenylpyrazine
CID 58991487
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
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
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
3,5-diphenyl-2-phenylpyrazine;iridium;6-methylheptane-2,4-diol
CID 59844751
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
CID 140590079
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
CID 58894569
3,4-diphenyl-5-propan-2-yl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 159097037
3-(9,9-dimethylfluoren-2-yl)-5-phenyl-2-phenylpyrazine;iridium;pentane-2,4-diol
CID 58991473

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine?
The IUPAC name of iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine (CID 158783712) is iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine.
What is the SMILES notation for iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine?
The canonical SMILES for iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine is CC(O)CC(C)O.[Ir].[c-]1ccccc1-c1ncc(-c2ccccc2)cn1.
What is the InChIKey of iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine?
The InChIKey is KPHXENSJOCQZIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N2.C5H12O2.Ir/c1-3-7-13(8-4-1)15-11-17-16(18-12-15)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-phenylpyrimidine?
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine 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-phenylpyrimidine is sourced from PubChem (CID 158783712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).