iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol

C22H25IrN2O2- — CID 58894549

IUPACiridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1nccnc1-c1[c-]ccc(-c2ccccc2)c1.[Ir]
InChIInChI=1S/C17H13N2.C5H12O2.Ir/c1-13-17(19-11-10-18-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-4(6)3-5(2)7;/h2-8,10-12H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVVHGKBBFICJKSP-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.05
Rot. Bonds4

About iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol

iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol (PubChem CID 58894549) has the molecular formula C22H25IrN2O2- and a molecular weight of 541.67 g/mol. Its IUPAC name is iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol.

Molecular Properties

Compound Nameiridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol
PubChem CID58894549
Molecular FormulaC22H25IrN2O2-
Molecular Weight541.67 g/mol
Exact Mass542.16
IUPAC Nameiridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol
SMILESCC(O)CC(C)O.Cc1nccnc1-c1[c-]ccc(-c2ccccc2)c1.[Ir]
InChIInChI=1S/C17H13N2.C5H12O2.Ir/c1-13-17(19-11-10-18-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-4(6)3-5(2)7;/h2-8,10-12H,1H3;4-7H,3H2,1-2H3;/q-1;;
InChIKeyVVHGKBBFICJKSP-UHFFFAOYSA-N
XLogP4.05
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.05
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-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]pyrazine;iridium;pentane-2,4-diol
CID 57543601
2-[3,5-Bis(trifluoromethyl)benzene-6-id-1-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazine;iridium;pentane-2,4-diol
CID 57543622
3,5-dimethyl-2-(2H-naphthalen-2-id-1-yl)pyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 58219437
3,5-dimethyl-2-[4-(trifluoromethyl)-2H-naphthalen-2-id-1-yl]pyrazine;iridium;pentane-2,4-diol
CID 58219443
Iridium;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536597
Iridium;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;pentane-2,4-diol
CID 58536601
Iridium;pentane-2,4-diol;2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
CID 58756229
Iridium;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentane-2,4-diol
CID 58756230
3,5-Diphenyl-2-phenylpyrazine;iridium;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59227834
3,5-Dimethyl-2-(3-phenylmethoxybenzene-6-id-1-yl)pyrazine;iridium;1,1,1-trifluoropentane-2,4-diol
CID 59408499
Iridium;pentane-2,4-diol;3-phenyl-2-phenyl-5-[4-(trifluoromethyl)phenyl]pyrazine
CID 59806455
Iridium;2-phenyl-3-phenylpyrazine;1,1,1-trifluoro-5,5-dimethylhexane-2,4-diol
CID 59844706

Frequently Asked Questions

What is the IUPAC name of iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol?
The IUPAC name of iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol (CID 58894549) is iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol.
What is the SMILES notation for iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol?
The canonical SMILES for iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol is CC(O)CC(C)O.Cc1nccnc1-c1[c-]ccc(-c2ccccc2)c1.[Ir].
What is the InChIKey of iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol?
The InChIKey is VVHGKBBFICJKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N2.C5H12O2.Ir/c1-13-17(19-11-10-18-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-4(6)3-5(2)7;/h2-8,10-12H,1H3;4-7H,3H2,1-2H3;/q-1;;.
What are the key properties of iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol?
iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol has a molecular weight of 541.67 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;pentane-2,4-diol is sourced from PubChem (CID 58894549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).