(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)

C27H24IrN2O2-2 — CID 50878548

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C5H8O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h2*1-6,8-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyIWZZBBJTIUYDPZ-DVACKJPTSA-N
MW600.72 g/mol
LogP6.13
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine) (PubChem CID 50878548) has the molecular formula C27H24IrN2O2-2 and a molecular weight of 600.72 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
PubChem CID50878548
Molecular FormulaC27H24IrN2O2-2
Molecular Weight600.72 g/mol
Exact Mass601.15
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/2C11H8N.C5H8O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h2*1-6,8-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyIWZZBBJTIUYDPZ-DVACKJPTSA-N
XLogP6.13
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.72
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine) (CID 50878548) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine) is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
The InChIKey is IWZZBBJTIUYDPZ-DVACKJPTSA-N. The full InChI is InChI=1S/2C11H8N.C5H8O2.Ir/c2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-4(6)3-5(2)7;/h2*1-6,8-9H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine) has a molecular weight of 600.72 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-phenylpyridine) is sourced from PubChem (CID 50878548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).