iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate

C35H38IrN2O6-2 — CID 59386520

IUPACiridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.CC(C)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/C15H14NO2.C15H12NO2.C5H12O2.Ir/c2*1-11(2)15(17)18-13-8-6-12(7-9-13)14-5-3-4-10-16-14;1-4(6)3-5(2)7;/h3-6,8-11H,1-2H3;3-6,8-10H,1H2,2H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyQPICFXDLWNLNPA-UHFFFAOYSA-N
MW774.91 g/mol
LogP6.28
Rot. Bonds8

About iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate

iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate (PubChem CID 59386520) has the molecular formula C35H38IrN2O6-2 and a molecular weight of 774.91 g/mol. Its IUPAC name is iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Nameiridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate
PubChem CID59386520
Molecular FormulaC35H38IrN2O6-2
Molecular Weight774.91 g/mol
Exact Mass775.24
IUPAC Nameiridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.CC(C)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.CC(O)CC(C)O.[Ir]
InChIInChI=1S/C15H14NO2.C15H12NO2.C5H12O2.Ir/c2*1-11(2)15(17)18-13-8-6-12(7-9-13)14-5-3-4-10-16-14;1-4(6)3-5(2)7;/h3-6,8-11H,1-2H3;3-6,8-10H,1H2,2H3;4-7H,3H2,1-2H3;/q2*-1;;
InChIKeyQPICFXDLWNLNPA-UHFFFAOYSA-N
XLogP6.28
TPSA118.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.91
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine
CID 59342956
iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate
CID 58914266
iridium;non-8-ene-2,4-diol;bis(2-phenylpyridine)
CID 59748579
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate
CID 58388433
azanide;carbanide;iridium;(4-pyridin-2-ylbenzene-5-id-1-yl)methyl 2-acetyloxyacetate
CID 58388416
(4-pyridin-2-ylphenyl) 2-hydroxypropanoate
CID 117051698
[7-(2-methylprop-2-enoyloxy)phenanthren-2-yl] 2-methylpropanoate
CID 126555024
[4-[4-[4-[4-(2-methylprop-2-enoyloxy)phenyl]-N-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]anilino]phenyl]phenyl] 2-methylpropanoate
CID 148930782
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
2-(4-ethenylbenzene-6-id-1-yl)pyridine;iridium
CID 87688961
bis(10H-benzo[h]quinolin-10-ide);bis(pentane-2,4-diol);bis(2-phenylpyridine);platinum;bis(pyridine-2-carboxylic acid)
CID 159338664

Frequently Asked Questions

What is the IUPAC name of iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate?
The IUPAC name of iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate (CID 59386520) is iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.CC(C)C(=O)Oc1c[c-]c(-c2ccccn2)cc1.CC(O)CC(C)O.[Ir].
What is the InChIKey of iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate?
The InChIKey is QPICFXDLWNLNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NO2.C15H12NO2.C5H12O2.Ir/c2*1-11(2)15(17)18-13-8-6-12(7-9-13)14-5-3-4-10-16-14;1-4(6)3-5(2)7;/h3-6,8-11H,1-2H3;3-6,8-10H,1H2,2H3;4-7H,3H2,1-2H3;/q2*-1;;.
What are the key properties of iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate?
iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate has a molecular weight of 774.91 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;pentane-2,4-diol;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylpropanoate;(4-pyridin-2-ylbenzene-5-id-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 59386520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).