CID 59522714

C23H16F6NO2Pt- — CID 59522714

IUPAC—
SMILESCC(=O)/C=C(/C)O.FC(F)(F)C1(C(F)(F)F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt]
InChIInChI=1S/C18H8F6N.C5H8O2.Pt/c19-17(20,21)16(18(22,23)24)12-6-2-1-5-11(12)15-14-10(8-9-25-15)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-;
InChIKeyGQYBYHDHHGSCGO-LWFKIUJUSA-N
MW647.45 g/mol
LogP6.46
Rot. Bonds1

About CID 59522714

CID 59522714 (PubChem CID 59522714) has the molecular formula C23H16F6NO2Pt- and a molecular weight of 647.45 g/mol.

Molecular Properties

Compound NameCID 59522714
PubChem CID59522714
Molecular FormulaC23H16F6NO2Pt-
Molecular Weight647.45 g/mol
Exact Mass647.07
IUPAC Name—
SMILESCC(=O)/C=C(/C)O.FC(F)(F)C1(C(F)(F)F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt]
InChIInChI=1S/C18H8F6N.C5H8O2.Pt/c19-17(20,21)16(18(22,23)24)12-6-2-1-5-11(12)15-14-10(8-9-25-15)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-;
InChIKeyGQYBYHDHHGSCGO-LWFKIUJUSA-N
XLogP6.46
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.45
LogP ≤ 56.46
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 59522714?
The IUPAC name of CID 59522714 (CID 59522714) is not available.
What is the SMILES notation for CID 59522714?
The canonical SMILES for CID 59522714 is CC(=O)/C=C(/C)O.FC(F)(F)C1(C(F)(F)F)c2ccc[c-]c2-c2nccc3cccc1c23.[Pt].
What is the InChIKey of CID 59522714?
The InChIKey is GQYBYHDHHGSCGO-LWFKIUJUSA-N. The full InChI is InChI=1S/C18H8F6N.C5H8O2.Pt/c19-17(20,21)16(18(22,23)24)12-6-2-1-5-11(12)15-14-10(8-9-25-15)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 59522714?
CID 59522714 has a molecular weight of 647.45 g/mol, XLogP of 6.46, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522714 is sourced from PubChem (CID 59522714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).