4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)

C35H28IrN2O2-2 — CID 153131432

IUPAC4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccc2ccccc2c1-c1ccccn1
InChIInChI=1S/2C15H10N.C5H8O2.Ir/c2*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-4(6)3-5(2)7;/h2*1-8,10-11H;3,6H,1-2H3;/q2*-1;;
InChIKeyIECPIWBFFRMZIY-UHFFFAOYSA-N
MW700.84 g/mol
LogP8.44
Rot. Bonds3

About 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)

4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine) (PubChem CID 153131432) has the molecular formula C35H28IrN2O2-2 and a molecular weight of 700.84 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine).

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)
PubChem CID153131432
Molecular FormulaC35H28IrN2O2-2
Molecular Weight700.84 g/mol
Exact Mass701.18
IUPAC Name4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccc2ccccc2c1-c1ccccn1
InChIInChI=1S/2C15H10N.C5H8O2.Ir/c2*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-4(6)3-5(2)7;/h2*1-8,10-11H;3,6H,1-2H3;/q2*-1;;
InChIKeyIECPIWBFFRMZIY-UHFFFAOYSA-N
XLogP8.44
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.84
LogP ≤ 58.44
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 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)?
The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine) (CID 153131432) is 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine).
What is the SMILES notation for 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)?
The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine) is CC(=O)C=C(C)O.[Ir].[c-]1ccc2ccccc2c1-c1ccccn1.[c-]1ccc2ccccc2c1-c1ccccn1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)?
The InChIKey is IECPIWBFFRMZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H10N.C5H8O2.Ir/c2*1-2-8-13-12(6-1)7-5-9-14(13)15-10-3-4-11-16-15;1-4(6)3-5(2)7;/h2*1-8,10-11H;3,6H,1-2H3;/q2*-1;;.
What are the key properties of 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine)?
4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine) has a molecular weight of 700.84 g/mol, XLogP of 8.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;iridium;bis(2-(2H-naphthalen-2-id-1-yl)pyridine) is sourced from PubChem (CID 153131432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).