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

C24H26F3IrN2O3- — CID 59408499

IUPAC3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol
SMILESCC(O)CC(O)C(F)(F)F.Cc1cnc(-c2[c-]ccc(OCc3ccccc3)c2)c(C)n1.[Ir]
InChIInChI=1S/C19H17N2O.C5H9F3O2.Ir/c1-14-12-20-19(15(2)21-14)17-9-6-10-18(11-17)22-13-16-7-4-3-5-8-16;1-3(9)2-4(10)5(6,7)8;/h3-8,10-12H,13H2,1-2H3;3-4,9-10H,2H2,1H3;/q-1;;
InChIKeyTYBJNAFCOOQFJY-UHFFFAOYSA-N
MW639.69 g/mol
LogP4.82
Rot. Bonds6

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

3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol (PubChem CID 59408499) has the molecular formula C24H26F3IrN2O3- and a molecular weight of 639.69 g/mol. Its IUPAC name is 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol.

Molecular Properties

Compound Name3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol
PubChem CID59408499
Molecular FormulaC24H26F3IrN2O3-
Molecular Weight639.69 g/mol
Exact Mass640.15
IUPAC Name3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol
SMILESCC(O)CC(O)C(F)(F)F.Cc1cnc(-c2[c-]ccc(OCc3ccccc3)c2)c(C)n1.[Ir]
InChIInChI=1S/C19H17N2O.C5H9F3O2.Ir/c1-14-12-20-19(15(2)21-14)17-9-6-10-18(11-17)22-13-16-7-4-3-5-8-16;1-3(9)2-4(10)5(6,7)8;/h3-8,10-12H,13H2,1-2H3;3-4,9-10H,2H2,1H3;/q-1;;
InChIKeyTYBJNAFCOOQFJY-UHFFFAOYSA-N
XLogP4.82
TPSA75.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500639.69
LogP ≤ 54.82
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

3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58219443
3,5-Dimethyl-2-(4-phenylbenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
CID 58894480
Iridium;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol
CID 58894499
Iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol
CID 58894549
3,5-Dimethyl-2-(3-phenylbenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
CID 58894569
(2S)-2-(hydroxymethyl)-6-[3-(pyrazin-2-ylmethyl)phenyl]oxan-4-ol
CID 118696548
Iridium;2-(3-methoxybenzene-6-id-1-yl)-3,5-dimethylpyrazine;2-(methyliminomethyl)phenol
CID 136168108
3,5-Dimethyl-2-(4-phenoxybenzene-6-id-1-yl)pyrazine;iridium;pentane-2,4-diol
CID 140579753
2-(3-Phenylmethoxy-8,9,10,11-tetrahydrochrysen-1-yl)pyrazine
CID 174519068
2-[(E)-3-(2,6-diphenylpyran-4-ylidene)prop-1-enyl]pyrazine
CID 102144667

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol?
The IUPAC name of 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol (CID 59408499) is 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol.
What is the SMILES notation for 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol?
The canonical SMILES for 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol is CC(O)CC(O)C(F)(F)F.Cc1cnc(-c2[c-]ccc(OCc3ccccc3)c2)c(C)n1.[Ir].
What is the InChIKey of 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol?
The InChIKey is TYBJNAFCOOQFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O.C5H9F3O2.Ir/c1-14-12-20-19(15(2)21-14)17-9-6-10-18(11-17)22-13-16-7-4-3-5-8-16;1-3(9)2-4(10)5(6,7)8;/h3-8,10-12H,13H2,1-2H3;3-4,9-10H,2H2,1H3;/q-1;;.
What are the key properties of 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol?
3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol has a molecular weight of 639.69 g/mol, XLogP of 4.82, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol is sourced from PubChem (CID 59408499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).