(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)

C38H32IrN2O2-2 — CID 59815313

IUPAC(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
SMILESC=C(C)/C(C(C)=O)=C(\C)O.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C8H12O2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(2)8(6(3)9)7(4)10;/h2*1-7,9-11H;9H,1H2,2-4H3;/q2*-1;;/b;;8-6-;
InChIKeyVBOUTYAZCTYRDE-CPIJGNIMSA-N
MW740.90 g/mol
LogP9.38
Rot. Bonds4

About (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)

(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline) (PubChem CID 59815313) has the molecular formula C38H32IrN2O2-2 and a molecular weight of 740.90 g/mol. Its IUPAC name is (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline).

Molecular Properties

Compound Name(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
PubChem CID59815313
Molecular FormulaC38H32IrN2O2-2
Molecular Weight740.90 g/mol
Exact Mass741.21
IUPAC Name(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)
SMILESC=C(C)/C(C(C)=O)=C(\C)O.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/2C15H10N.C8H12O2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(2)8(6(3)9)7(4)10;/h2*1-7,9-11H;9H,1H2,2-4H3;/q2*-1;;/b;;8-6-;
InChIKeyVBOUTYAZCTYRDE-CPIJGNIMSA-N
XLogP9.38
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.90
LogP ≤ 59.38
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
The IUPAC name of (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline) (CID 59815313) is (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline).
What is the SMILES notation for (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
The canonical SMILES for (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline) is C=C(C)/C(C(C)=O)=C(\C)O.[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
The InChIKey is VBOUTYAZCTYRDE-CPIJGNIMSA-N. The full InChI is InChI=1S/2C15H10N.C8H12O2.Ir/c2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-5(2)8(6(3)9)7(4)10;/h2*1-7,9-11H;9H,1H2,2-4H3;/q2*-1;;/b;;8-6-;.
What are the key properties of (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline)?
(Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline) has a molecular weight of 740.90 g/mol, XLogP of 9.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxy-3-prop-1-en-2-ylpent-3-en-2-one;iridium;bis(1-phenylisoquinoline) is sourced from PubChem (CID 59815313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).