iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine

C17H17IrNO-2 — CID 59357334

IUPACiridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
SMILES[CH2-]/C(C)=C\C(C)=O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C6H9O.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(2)4-6(3)7;/h1-6,8-9H;4H,1H2,2-3H3;/q2*-1;/b;5-4+;
InChIKeyFIDYITPAAHKVQP-YHVJRZKVSA-N
MW443.55 g/mol
LogP3.90
Rot. Bonds2

About iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine

iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine (PubChem CID 59357334) has the molecular formula C17H17IrNO-2 and a molecular weight of 443.55 g/mol. Its IUPAC name is iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
PubChem CID59357334
Molecular FormulaC17H17IrNO-2
Molecular Weight443.55 g/mol
Exact Mass444.10
IUPAC Nameiridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
SMILES[CH2-]/C(C)=C\C(C)=O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C6H9O.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(2)4-6(3)7;/h1-6,8-9H;4H,1H2,2-3H3;/q2*-1;/b;5-4+;
InChIKeyFIDYITPAAHKVQP-YHVJRZKVSA-N
XLogP3.90
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
acetic acid;bis(iridium);bis(2-phenylpyridine)
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formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
iridium;tris(2-phenylpyridine)
CID 23386734
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
CID 58695341
chlorozinc(1+);2-phenylpyridine
CID 59773311
2-phenylpyridine;bis(2-pyridin-2-ylpyridine);ruthenium(2+);hexafluorophosphate
CID 10963599
pentakis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);4-hydroxypent-3-en-2-one;iridium;bis(iridium(3+));2-phenylpyridine;tris(2-phenylpyridine)
CID 158606000
dichloroiridium(1+);tetrakis(2-phenylpyridine)
CID 175874187
5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-hydroxypent-3-en-2-one;bis(iridium);bis(2-phenylpyridine)
CID 160519862

Frequently Asked Questions

What is the IUPAC name of iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine?
The IUPAC name of iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine (CID 59357334) is iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine.
What is the SMILES notation for iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine?
The canonical SMILES for iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine is [CH2-]/C(C)=C\C(C)=O.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine?
The InChIKey is FIDYITPAAHKVQP-YHVJRZKVSA-N. The full InChI is InChI=1S/C11H8N.C6H9O.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-5(2)4-6(3)7;/h1-6,8-9H;4H,1H2,2-3H3;/q2*-1;/b;5-4+;.
What are the key properties of iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine?
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine has a molecular weight of 443.55 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine is sourced from PubChem (CID 59357334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).