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

C23H27IrN2O3- — CID 140579753

IUPAC3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.[Ir]
InChIInChI=1S/C18H15N2O.C5H12O2.Ir/c1-13-12-19-18(14(2)20-13)15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-8,10-12H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYFSORTWZEAPWCW-UHFFFAOYSA-N
MW571.70 g/mol
LogP4.49
Rot. Bonds5

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

3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol (PubChem CID 140579753) has the molecular formula C23H27IrN2O3- and a molecular weight of 571.70 g/mol. Its IUPAC name is 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol.

Molecular Properties

Compound Name3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
PubChem CID140579753
Molecular FormulaC23H27IrN2O3-
Molecular Weight571.70 g/mol
Exact Mass572.17
IUPAC Name3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.[Ir]
InChIInChI=1S/C18H15N2O.C5H12O2.Ir/c1-13-12-19-18(14(2)20-13)15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-8,10-12H,1-2H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyYFSORTWZEAPWCW-UHFFFAOYSA-N
XLogP4.49
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.70
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2-Phenoxyethyl)piperidin-4-yl]pyrazine
CID 95845210
2-[1-(4-Propan-2-yloxyphenyl)prop-1-en-2-yl]pyrazine
CID 91944073
3,5-Dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol
CID 59408499
2-{[4-(3-Fluorophenoxy)piperidin-1-YL]methyl}-5-methylpyrazine
CID 129615002
2-{[4-(4-Fluorophenoxy)piperidin-1-yl]methyl}-5-methylpyrazine
CID 132418836
2,5-bis[(E)-2-(4-ethoxyphenyl)ethenyl]pyrazine
CID 15250625
2-(2-Hydroxy-4-p-methoxyphenyl-3-buten-1-yl)pyrazine
CID 54431996
6-methyl-3-(4-pent-3-en-2-yloxyphenoxy)-5H-quinoxalin-5-ide;yttrium
CID 58700436
2,5-Bis[2-(4-ethoxyphenyl)ethenyl]pyrazine
CID 66835743
(E)-7-[5-(4-prop-2-enoxyphenyl)pyrazin-2-yl]hept-6-en-2-ol
CID 70264433
7-[5-(4-Prop-2-enoxyphenyl)pyrazin-2-yl]hept-6-en-2-ol
CID 70264439
Iridium;2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;2-(methyliminomethyl)phenol
CID 136168108

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
The IUPAC name of 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol (CID 140579753) is 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol.
What is the SMILES notation for 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
The canonical SMILES for 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol is CC(O)CC(C)O.Cc1cnc(-c2[c-]cc(Oc3ccccc3)cc2)c(C)n1.[Ir].
What is the InChIKey of 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
The InChIKey is YFSORTWZEAPWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N2O.C5H12O2.Ir/c1-13-12-19-18(14(2)20-13)15-8-10-17(11-9-15)21-16-6-4-3-5-7-16;1-4(6)3-5(2)7;/h3-8,10-12H,1-2H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol?
3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol has a molecular weight of 571.70 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol is sourced from PubChem (CID 140579753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).