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

C31H31IrN2O2- — CID 58461043

IUPAC3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]ccc3cc(-c4cccc5ccccc45)ccc23)c(C)n1.[Ir]
InChIInChI=1S/C26H19N2.C5H12O2.Ir/c1-17-16-27-26(18(2)28-17)25-12-6-9-20-15-21(13-14-24(20)25)23-11-5-8-19-7-3-4-10-22(19)23;1-4(6)3-5(2)7;/h3-11,13-16H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyIRNJFEIARXLQET-UHFFFAOYSA-N
MW655.82 g/mol
LogP6.67
Rot. Bonds4

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

3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol (PubChem CID 58461043) has the molecular formula C31H31IrN2O2- and a molecular weight of 655.82 g/mol. Its IUPAC name is 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol
PubChem CID58461043
Molecular FormulaC31H31IrN2O2-
Molecular Weight655.82 g/mol
Exact Mass656.20
IUPAC Name3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]ccc3cc(-c4cccc5ccccc45)ccc23)c(C)n1.[Ir]
InChIInChI=1S/C26H19N2.C5H12O2.Ir/c1-17-16-27-26(18(2)28-17)25-12-6-9-20-15-21(13-14-24(20)25)23-11-5-8-19-7-3-4-10-22(19)23;1-4(6)3-5(2)7;/h3-11,13-16H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyIRNJFEIARXLQET-UHFFFAOYSA-N
XLogP6.67
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.82
LogP ≤ 56.67
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;2-methyl-3-(2H-naphthalen-2-id-1-yl)pyrazine;pentane-2,4-diol
CID 58219448
3,5-dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
CID 58894569
iridium;pentane-2,4-diol;2,3,5-trimethyl-6-(4-naphthalen-1-ylbenzene-6-id-1-yl)pyrazine
CID 58461111
3,5-dimethyl-2-(7-naphthalen-2-yl-3H-naphthalen-3-id-2-yl)pyrazine;iridium;pentane-2,4-diol
CID 58461077
iridium;5-naphthalen-1-yl-3-phenyl-2-phenylpyrazine;pentane-2,4-diol
CID 58991381
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-methyl-2-naphthalen-1-yl-5-propan-2-ylpyrazine
CID 58219431
3,5-dimethyl-2-phenylpyrazine;iridium
CID 58894530
4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;iridium;pentane-2,4-diol
CID 158204507
2,3,5-trimethyl-6-(4-naphthalen-1-ylphenyl)pyrazine
CID 58461112
2-methyl-6-naphthalen-1-ylquinoline
CID 58099181
1-(2-methyl-4-naphthalen-1-ylphenyl)naphthalene
CID 145377660

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
The IUPAC name of 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol (CID 58461043) is 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol.
What is the SMILES notation for 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
The canonical SMILES for 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1cnc(-c2[c-]ccc3cc(-c4cccc5ccccc45)ccc23)c(C)n1.[Ir].
What is the InChIKey of 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
The InChIKey is IRNJFEIARXLQET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2.C5H12O2.Ir/c1-17-16-27-26(18(2)28-17)25-12-6-9-20-15-21(13-14-24(20)25)23-11-5-8-19-7-3-4-10-22(19)23;1-4(6)3-5(2)7;/h3-11,13-16H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol has a molecular weight of 655.82 g/mol, XLogP of 6.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(6-naphthalen-1-yl-2H-naphthalen-2-id-1-yl)pyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 58461043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).