iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate

C37H28IrN3O4 — CID 58914266

IUPACiridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3]
InChIInChI=1S/C15H12NO2.2C11H8NO.Ir/c1-11(2)15(17)18-13-7-5-6-12(10-13)14-8-3-4-9-16-14;2*13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h3-5,7-10H,1H2,2H3;2*1-3,5-8,13H;/q3*-1;+3
InChIKeyOOESFFNEDDFKLQ-UHFFFAOYSA-N
MW770.87 g/mol
LogP7.54
Rot. Bonds5

About iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate

iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate (PubChem CID 58914266) has the molecular formula C37H28IrN3O4 and a molecular weight of 770.87 g/mol. Its IUPAC name is iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate.

Molecular Properties

Compound Nameiridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate
PubChem CID58914266
Molecular FormulaC37H28IrN3O4
Molecular Weight770.87 g/mol
Exact Mass771.17
IUPAC Nameiridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3]
InChIInChI=1S/C15H12NO2.2C11H8NO.Ir/c1-11(2)15(17)18-13-7-5-6-12(10-13)14-8-3-4-9-16-14;2*13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h3-5,7-10H,1H2,2H3;2*1-3,5-8,13H;/q3*-1;+3
InChIKeyOOESFFNEDDFKLQ-UHFFFAOYSA-N
XLogP7.54
TPSA105.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.87
LogP ≤ 57.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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+);2-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxycarbonylamino]ethyl 2-methylprop-2-enoate;bis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
CID 58914257
bis(3-pyridin-2-ylbenzene-4-id-1-yl) 2-ethyl-2,4,4-trimethylpentanedioate;tetrakis(iridium(3+));methane;bis((3-pyridin-2-ylbenzene-4-id-1-yl) 2,2-dimethylbutanoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate);tetrakis((3-pyridin-2-ylbenzene-4-id-1-yl) propanoate)
CID 157060101
iridium;2-(3-methoxybenzene-6-id-1-yl)pyridine
CID 59865387
4-tert-butyl-2-(4-tert-butyl-2-pyridinyl)pyridine;iridium;bis(3-pyridin-2-ylbenzene-4-id-1-ol)
CID 164754143
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
osmium(1+);(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethanamine;bis(2-pyridin-2-ylpyridine)
CID 176846202
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
[3-[3-(2-methylprop-2-enoyloxy)phenyl]sulfanylphenyl] 2-methylprop-2-enoate
CID 22602097
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744

Frequently Asked Questions

What is the IUPAC name of iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate?
The IUPAC name of 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) is iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate.
What is the SMILES notation for iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate?
The canonical SMILES for iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.Oc1cc[c-]c(-c2ccccn2)c1.[Ir+3].
What is the InChIKey of iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate?
The InChIKey is OOESFFNEDDFKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12NO2.2C11H8NO.Ir/c1-11(2)15(17)18-13-7-5-6-12(10-13)14-8-3-4-9-16-14;2*13-10-5-3-4-9(8-10)11-6-1-2-7-12-11;/h3-5,7-10H,1H2,2H3;2*1-3,5-8,13H;/q3*-1;+3.
What are the key properties of iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate?
iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate has a molecular weight of 770.87 g/mol, XLogP of 7.54, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate is sourced from PubChem (CID 58914266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).