CID 58810991

C23H16F6NO2Pt- — CID 58810991

IUPAC—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Pt]
InChIInChI=1S/C18H14N.C5H2F6O2.Pt/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-6,8-11H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyPZLJLXKQILRZIK-FJOGWHKWSA-N
MW647.45 g/mol
LogP6.46
Rot. Bonds1

About CID 58810991

CID 58810991 (PubChem CID 58810991) has the molecular formula C23H16F6NO2Pt- and a molecular weight of 647.45 g/mol.

Molecular Properties

Compound NameCID 58810991
PubChem CID58810991
Molecular FormulaC23H16F6NO2Pt-
Molecular Weight647.45 g/mol
Exact Mass647.07
IUPAC Name—
SMILESCC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Pt]
InChIInChI=1S/C18H14N.C5H2F6O2.Pt/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-6,8-11H,1-2H3;1,12H;/q-1;;/b;2-1-;
InChIKeyPZLJLXKQILRZIK-FJOGWHKWSA-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 58810991?
The IUPAC name of CID 58810991 (CID 58810991) is not available.
What is the SMILES notation for CID 58810991?
The canonical SMILES for CID 58810991 is CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Pt].
What is the InChIKey of CID 58810991?
The InChIKey is PZLJLXKQILRZIK-FJOGWHKWSA-N. The full InChI is InChI=1S/C18H14N.C5H2F6O2.Pt/c1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;6-4(7,8)2(12)1-3(13)5(9,10)11;/h3-6,8-11H,1-2H3;1,12H;/q-1;;/b;2-1-;.
What are the key properties of CID 58810991?
CID 58810991 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 58810991 is sourced from PubChem (CID 58810991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).