(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)

C39H32IrN2O4-2 — CID 139253824

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C17H12NO.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyOVKABLNJZFLLJU-DVACKJPTSA-N
MW784.91 g/mol
LogP9.72
Rot. Bonds7

About (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) (PubChem CID 139253824) has the molecular formula C39H32IrN2O4-2 and a molecular weight of 784.91 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine).

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)
PubChem CID139253824
Molecular FormulaC39H32IrN2O4-2
Molecular Weight784.91 g/mol
Exact Mass785.20
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1
InChIInChI=1S/2C17H12NO.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyOVKABLNJZFLLJU-DVACKJPTSA-N
XLogP9.72
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.91
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-phenoxybenzene-6-id-1-yl)pyridine)?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) (CID 139253824) is (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine).
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) is CC(=O)/C=C(/C)O.[Ir].[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1.[c-]1cc(Oc2ccccc2)ccc1-c1ccccn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)?
The InChIKey is OVKABLNJZFLLJU-DVACKJPTSA-N. The full InChI is InChI=1S/2C17H12NO.C5H8O2.Ir/c2*1-2-6-15(7-3-1)19-16-11-9-14(10-12-16)17-8-4-5-13-18-17;1-4(6)3-5(2)7;/h2*1-9,11-13H;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-(4-phenoxybenzene-6-id-1-yl)pyridine)?
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) has a molecular weight of 784.91 g/mol, XLogP of 9.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine) is sourced from PubChem (CID 139253824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).