2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C24H22IrNO2- — CID 21020583

IUPAC2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[C-](=C(\c1ccccc1)c1ccccn1)\c1ccccc1.[Ir]
InChIInChI=1S/C19H14N.C5H8O2.Ir/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)19-13-7-8-14-20-19;1-4(6)3-5(2)7;/h1-14H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMPGBTKRBWPAZMC-LWFKIUJUSA-N
MW548.66 g/mol
LogP5.40
Rot. Bonds4

About 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 21020583) has the molecular formula C24H22IrNO2- and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID21020583
Molecular FormulaC24H22IrNO2-
Molecular Weight548.66 g/mol
Exact Mass549.13
IUPAC Name2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[C-](=C(\c1ccccc1)c1ccccn1)\c1ccccc1.[Ir]
InChIInChI=1S/C19H14N.C5H8O2.Ir/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)19-13-7-8-14-20-19;1-4(6)3-5(2)7;/h1-14H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMPGBTKRBWPAZMC-LWFKIUJUSA-N
XLogP5.40
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.66
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 21020583) is 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[C-](=C(\c1ccccc1)c1ccccn1)\c1ccccc1.[Ir].
What is the InChIKey of 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is MPGBTKRBWPAZMC-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H14N.C5H8O2.Ir/c1-3-9-16(10-4-1)15-18(17-11-5-2-6-12-17)19-13-7-8-14-20-19;1-4(6)3-5(2)7;/h1-14H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 548.66 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-diphenylethenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 21020583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).