CID 58810989

C21H10F8NO2Pt- — CID 58810989

IUPAC—
SMILESFC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Pt]
InChIInChI=1S/C16H8F2N.C5H2F6O2.Pt/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4,6-9H;1,12H;/q-1;;/b;2-1-;
InChIKeyCSMQWDYNJRYKDV-FJOGWHKWSA-N
MW655.38 g/mol
LogP6.27
Rot. Bonds1

About CID 58810989

CID 58810989 (PubChem CID 58810989) has the molecular formula C21H10F8NO2Pt- and a molecular weight of 655.38 g/mol.

Molecular Properties

Compound NameCID 58810989
PubChem CID58810989
Molecular FormulaC21H10F8NO2Pt-
Molecular Weight655.38 g/mol
Exact Mass655.02
IUPAC Name—
SMILESFC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Pt]
InChIInChI=1S/C16H8F2N.C5H2F6O2.Pt/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4,6-9H;1,12H;/q-1;;/b;2-1-;
InChIKeyCSMQWDYNJRYKDV-FJOGWHKWSA-N
XLogP6.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.38
LogP ≤ 56.27
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

1-[3,5-Bis(trifluoromethyl)phenyl]isoquinoline
CID 102459112
3-[3,5-Bis(trifluoromethyl)phenyl]isoquinoline
CID 138972935
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-(trifluoromethyl)-4-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 57872557
(Z)-4-hydroxypent-3-en-2-one;2-phenyl-3-[2,4,6-tris(trifluoromethyl)phenyl]pyridine;platinum
CID 57872702
2-[3,5-bis(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 57872719
(Z)-4-hydroxypent-3-en-2-one;platinum;2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
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
CID 57872960
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
iridium;1-phenylisoquinoline;(Z)-1,1,1,2,2,3,3,7,7,8,8,9,9,9-tetradecafluoro-6-hydroxynon-5-en-4-one
CID 58351400
(Z)-1,1,1,2,2,3,3-heptafluoro-6-hydroxy-7,7-dimethyloct-5-en-4-one;iridium;1-phenylisoquinoline
CID 58351402

Frequently Asked Questions

What is the IUPAC name of CID 58810989?
The IUPAC name of CID 58810989 (CID 58810989) is not available.
What is the SMILES notation for CID 58810989?
The canonical SMILES for CID 58810989 is FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Pt].
What is the InChIKey of CID 58810989?
The InChIKey is CSMQWDYNJRYKDV-FJOGWHKWSA-N. The full InChI is InChI=1S/C16H8F2N.C5H2F6O2.Pt/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-4,6-9H;1,12H;/q-1;;/b;2-1-;.
What are the key properties of CID 58810989?
CID 58810989 has a molecular weight of 655.38 g/mol, XLogP of 6.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58810989 is sourced from PubChem (CID 58810989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).