iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine

C37H30IrN3O2 — CID 59342956

IUPACiridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine
SMILESC=C(C)C(=O)Oc1cc[c-]cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccncc1
InChIInChI=1S/2C11H8N.C10H9O2.C5H5N.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(2)10(11)12-9-6-4-3-5-7-9;1-2-4-6-5-3-1;/h2*1-6,8-9H;4-7H,1H2,2H3;1-5H;/q3*-1;;+3
InChIKeySAHQUMSODKKPMR-UHFFFAOYSA-N
MW740.88 g/mol
LogP8.14
Rot. Bonds4

About iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine

iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine (PubChem CID 59342956) has the molecular formula C37H30IrN3O2 and a molecular weight of 740.88 g/mol. Its IUPAC name is iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine.

Molecular Properties

Compound Nameiridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine
PubChem CID59342956
Molecular FormulaC37H30IrN3O2
Molecular Weight740.88 g/mol
Exact Mass741.20
IUPAC Nameiridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine
SMILESC=C(C)C(=O)Oc1cc[c-]cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccncc1
InChIInChI=1S/2C11H8N.C10H9O2.C5H5N.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(2)10(11)12-9-6-4-3-5-7-9;1-2-4-6-5-3-1;/h2*1-6,8-9H;4-7H,1H2,2H3;1-5H;/q3*-1;;+3
InChIKeySAHQUMSODKKPMR-UHFFFAOYSA-N
XLogP8.14
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.88
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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+);bis(3-pyridin-2-ylbenzene-4-id-1-ol);(3-pyridin-2-ylbenzene-4-id-1-yl) 2-methylprop-2-enoate
CID 58914266
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
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
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
chlorozinc(1+);2-phenylpyridine
CID 59773311
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

Frequently Asked Questions

What is the IUPAC name of iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine?
The IUPAC name of iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine (CID 59342956) is iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine.
What is the SMILES notation for iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine?
The canonical SMILES for iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine is C=C(C)C(=O)Oc1cc[c-]cc1.[Ir+3].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccncc1.
What is the InChIKey of iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine?
The InChIKey is SAHQUMSODKKPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8N.C10H9O2.C5H5N.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-8(2)10(11)12-9-6-4-3-5-7-9;1-2-4-6-5-3-1;/h2*1-6,8-9H;4-7H,1H2,2H3;1-5H;/q3*-1;;+3.
What are the key properties of iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine?
iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine has a molecular weight of 740.88 g/mol, XLogP of 8.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);phenyl 2-methylprop-2-enoate;bis(2-phenylpyridine);pyridine is sourced from PubChem (CID 59342956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).