CID 59522728

C21H16F2IrNO2- — CID 59522728

IUPAC—
SMILESCC(=O)/C=C(/C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir]
InChIInChI=1S/C16H8F2N.C5H8O2.Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-4(6)3-5(2)7;/h1-4,6-9H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWNDGQJVJMYVBGX-LWFKIUJUSA-N
MW544.58 g/mol
LogP5.19
Rot. Bonds1

About CID 59522728

CID 59522728 (PubChem CID 59522728) has the molecular formula C21H16F2IrNO2- and a molecular weight of 544.58 g/mol.

Molecular Properties

Compound NameCID 59522728
PubChem CID59522728
Molecular FormulaC21H16F2IrNO2-
Molecular Weight544.58 g/mol
Exact Mass545.08
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir]
InChIInChI=1S/C16H8F2N.C5H8O2.Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-4(6)3-5(2)7;/h1-4,6-9H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWNDGQJVJMYVBGX-LWFKIUJUSA-N
XLogP5.19
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.58
LogP ≤ 55.19
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'}

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Related Compounds

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(Z)-4-hydroxypent-3-en-2-one;iridium;2-[2-(trifluoromethyl)benzene-6-id-1-yl]quinoline
CID 57739261
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(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
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CID 57872745
(Z)-4-hydroxypent-3-en-2-one;3-phenyl-2-[2-(trifluoromethyl)benzene-6-id-1-yl]pyridine;platinum
CID 57872773
(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;platinum;2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872857
(Z)-4-hydroxypent-3-en-2-one;2-(2-phenylbenzene-6-id-1-yl)-3-(trifluoromethyl)pyridine;platinum
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2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57873001
(Z)-4-hydroxypent-3-en-2-one;iridium;2-[5-(trifluoromethyl)cyclohexa-1,5-dien-1-yl]quinoline
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Frequently Asked Questions

What is the IUPAC name of CID 59522728?
The IUPAC name of CID 59522728 (CID 59522728) is not available.
What is the SMILES notation for CID 59522728?
The canonical SMILES for CID 59522728 is CC(=O)/C=C(/C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Ir].
What is the InChIKey of CID 59522728?
The InChIKey is WNDGQJVJMYVBGX-LWFKIUJUSA-N. The full InChI is InChI=1S/C16H8F2N.C5H8O2.Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;1-4(6)3-5(2)7;/h1-4,6-9H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of CID 59522728?
CID 59522728 has a molecular weight of 544.58 g/mol, XLogP of 5.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522728 is sourced from PubChem (CID 59522728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).