[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine

C16H17IrNO2 — CID 58695341

IUPAC[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C5H8O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-6,8-9H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCCVSHWGEJCJGEX-LWFKIUJUSA-O
MW447.53 g/mol
LogP3.56
Rot. Bonds2

About [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine

[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine (PubChem CID 58695341) has the molecular formula C16H17IrNO2 and a molecular weight of 447.53 g/mol. Its IUPAC name is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine.

Molecular Properties

Compound Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
PubChem CID58695341
Molecular FormulaC16H17IrNO2
Molecular Weight447.53 g/mol
Exact Mass448.09
IUPAC Name[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C11H8N.C5H8O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-6,8-9H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;
InChIKeyCCVSHWGEJCJGEX-LWFKIUJUSA-O
XLogP3.56
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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)
CID 58163263
iridium;tris(2-phenylpyridine)
CID 23386734
2-[4-fluoro-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58881160
formic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163235
iridium;(E)-4-methanidylpent-3-en-2-one;2-phenylpyridine
CID 59357334
4-hydroxypent-3-en-2-ylideneoxidanium;bis(iridium);methane;bis(4-phenylbenzo[f]isoquinoline)
CID 158621639
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenyl-3,4,5,6-tetrahydro-1-benzazocine
CID 58983095
chlorozinc(1+);2-phenylpyridine
CID 59773311
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2,2,5,5-tetramethyl-4-phenyl-1,3-oxazin-6-one
CID 58983024
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206

Frequently Asked Questions

What is the IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine?
The IUPAC name of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine (CID 58695341) is [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine.
What is the SMILES notation for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine?
The canonical SMILES for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine?
The InChIKey is CCVSHWGEJCJGEX-LWFKIUJUSA-O. The full InChI is InChI=1S/C11H8N.C5H8O2.Ir/c1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h1-6,8-9H;3,6H,1-2H3;/q-1;;/p+1/b;4-3-;.
What are the key properties of [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine?
[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine has a molecular weight of 447.53 g/mol, XLogP of 3.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium;2-phenylpyridine is sourced from PubChem (CID 58695341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).