CID 59522672

C21H16F2NO2Pt- — CID 59522672

IUPAC—
SMILESCC(=O)/C=C(/C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt]
InChIInChI=1S/C16H8F2N.C5H8O2.Pt/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-;
InChIKeyFTTSZUISZAYBKD-LWFKIUJUSA-N
MW547.44 g/mol
LogP5.19
Rot. Bonds1

About CID 59522672

CID 59522672 (PubChem CID 59522672) has the molecular formula C21H16F2NO2Pt- and a molecular weight of 547.44 g/mol.

Molecular Properties

Compound NameCID 59522672
PubChem CID59522672
Molecular FormulaC21H16F2NO2Pt-
Molecular Weight547.44 g/mol
Exact Mass547.08
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt]
InChIInChI=1S/C16H8F2N.C5H8O2.Pt/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-;
InChIKeyFTTSZUISZAYBKD-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 ≤ 500547.44
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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Frequently Asked Questions

What is the IUPAC name of CID 59522672?
The IUPAC name of CID 59522672 (CID 59522672) is not available.
What is the SMILES notation for CID 59522672?
The canonical SMILES for CID 59522672 is CC(=O)/C=C(/C)O.FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt].
What is the InChIKey of CID 59522672?
The InChIKey is FTTSZUISZAYBKD-LWFKIUJUSA-N. The full InChI is InChI=1S/C16H8F2N.C5H8O2.Pt/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 59522672?
CID 59522672 has a molecular weight of 547.44 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 59522672 is sourced from PubChem (CID 59522672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).