iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol

C16H21IrN2O2- — CID 140590079

IUPACiridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cc(-c2[c-]cccc2)ncn1.[Ir]
InChIInChI=1S/C11H9N2.C5H12O2.Ir/c1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h2-5,7-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVLXBMHRNGWTJNY-UHFFFAOYSA-N
MW465.57 g/mol
LogP2.39
Rot. Bonds3

About iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol

iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol (PubChem CID 140590079) has the molecular formula C16H21IrN2O2- and a molecular weight of 465.57 g/mol. Its IUPAC name is iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
PubChem CID140590079
Molecular FormulaC16H21IrN2O2-
Molecular Weight465.57 g/mol
Exact Mass466.12
IUPAC Nameiridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cc(-c2[c-]cccc2)ncn1.[Ir]
InChIInChI=1S/C11H9N2.C5H12O2.Ir/c1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h2-5,7-8H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVLXBMHRNGWTJNY-UHFFFAOYSA-N
XLogP2.39
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.57
LogP ≤ 52.39
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;bis(4-phenyl-2-phenylpyridine)
CID 153309687
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine
CID 157405165
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
iridium;trimethyl-(2-phenyl-4-pyridinyl)phosphanium
CID 59782046
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
5,5-dimethylhexane-2,4-diol;iridium;2-methyl-3-phenylpyrazine
CID 59844775
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)
CID 158484730
iridium;pent-2-ene-2,4-diol;9-(6-phenylpyrimidin-4-yl)carbazole
CID 162299149
butan-2-ol;iridium;2-phenylquinoline
CID 155610243
iridium;non-8-ene-2,4-diol;bis(2-phenylpyridine)
CID 59748579

Frequently Asked Questions

What is the IUPAC name of iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol?
The IUPAC name of iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol (CID 140590079) is iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol.
What is the SMILES notation for iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol?
The canonical SMILES for iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol is CC(O)CC(C)O.Cc1cc(-c2[c-]cccc2)ncn1.[Ir].
What is the InChIKey of iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol?
The InChIKey is VLXBMHRNGWTJNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N2.C5H12O2.Ir/c1-9-7-11(13-8-12-9)10-5-3-2-4-6-10;1-4(6)3-5(2)7;/h2-5,7-8H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol?
iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol has a molecular weight of 465.57 g/mol, XLogP of 2.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;4-methyl-6-phenylpyrimidine;pentane-2,4-diol is sourced from PubChem (CID 140590079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).