iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine

C28H31IrN2O2- — CID 58461111

IUPACiridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
SMILESCC(O)CC(C)O.Cc1nc(C)c(-c2[c-]cc(-c3cccc4ccccc34)cc2)nc1C.[Ir]
InChIInChI=1S/C23H19N2.C5H12O2.Ir/c1-15-16(2)25-23(17(3)24-15)20-13-11-19(12-14-20)22-10-6-8-18-7-4-5-9-21(18)22;1-4(6)3-5(2)7;/h4-13H,1-3H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyNSAPKMKJGIMOEY-UHFFFAOYSA-N
MW619.79 g/mol
LogP5.82
Rot. Bonds4

About iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine

iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine (PubChem CID 58461111) has the molecular formula C28H31IrN2O2- and a molecular weight of 619.79 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
PubChem CID58461111
Molecular FormulaC28H31IrN2O2-
Molecular Weight619.79 g/mol
Exact Mass620.20
IUPAC Nameiridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
SMILESCC(O)CC(C)O.Cc1nc(C)c(-c2[c-]cc(-c3cccc4ccccc34)cc2)nc1C.[Ir]
InChIInChI=1S/C23H19N2.C5H12O2.Ir/c1-15-16(2)25-23(17(3)24-15)20-13-11-19(12-14-20)22-10-6-8-18-7-4-5-9-21(18)22;1-4(6)3-5(2)7;/h4-13H,1-3H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyNSAPKMKJGIMOEY-UHFFFAOYSA-N
XLogP5.82
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.79
LogP ≤ 55.82
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

2,3,5-trimethyl-6-(4-naphthalen-1-ylphenyl)pyrazine
CID 58461112
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-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol
CID 58461043
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)quinoxaline;iridium;pentane-2,4-diol
CID 58905620
3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol
CID 58461077
iridium;pentane-2,4-diol;1-[4-(trifluoromethoxy)benzene-6-id-1-yl]isoquinoline
CID 58841512
2-(4-fluorobenzene-6-id-1-yl)-3-propan-2-ylquinoxaline;iridium;pentane-2,4-diol
CID 58301357
iridium;2-methyl-3-(2H-naphthalen-2-id-1-yl)pyrazine;pentane-2,4-diol
CID 58219448
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
1-(2-methyl-4-naphthalen-1-ylphenyl)naphthalene
CID 145377660
2,6-dimethyl-3-(2-methylphenyl)-5-naphthalen-1-ylpyrazine
CID 145390440

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine?
The IUPAC name of iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine (CID 58461111) is iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine.
What is the SMILES notation for iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine?
The canonical SMILES for iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine is CC(O)CC(C)O.Cc1nc(C)c(-c2[c-]cc(-c3cccc4ccccc34)cc2)nc1C.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine?
The InChIKey is NSAPKMKJGIMOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2.C5H12O2.Ir/c1-15-16(2)25-23(17(3)24-15)20-13-11-19(12-14-20)22-10-6-8-18-7-4-5-9-21(18)22;1-4(6)3-5(2)7;/h4-13H,1-3H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine?
iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine has a molecular weight of 619.79 g/mol, XLogP of 5.82, 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;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine is sourced from PubChem (CID 58461111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).