CID 58810983

C21H10F8IrNO2- — CID 58810983

IUPAC—
SMILESFC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C16H8F2N.C5H2F6O2.Ir/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-;
InChIKeyMHHLFNYJVRHNJS-FJOGWHKWSA-N
MW652.52 g/mol
LogP6.27
Rot. Bonds1

About CID 58810983

CID 58810983 (PubChem CID 58810983) has the molecular formula C21H10F8IrNO2- and a molecular weight of 652.52 g/mol.

Molecular Properties

Compound NameCID 58810983
PubChem CID58810983
Molecular FormulaC21H10F8IrNO2-
Molecular Weight652.52 g/mol
Exact Mass653.02
IUPAC Name—
SMILESFC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir]
InChIInChI=1S/C16H8F2N.C5H2F6O2.Ir/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-;
InChIKeyMHHLFNYJVRHNJS-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 ≤ 500652.52
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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Frequently Asked Questions

What is the IUPAC name of CID 58810983?
The IUPAC name of CID 58810983 (CID 58810983) is not available.
What is the SMILES notation for CID 58810983?
The canonical SMILES for CID 58810983 is FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(/C=C(\O)C(F)(F)F)C(F)(F)F.[Ir].
What is the InChIKey of CID 58810983?
The InChIKey is MHHLFNYJVRHNJS-FJOGWHKWSA-N. The full InChI is InChI=1S/C16H8F2N.C5H2F6O2.Ir/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 58810983?
CID 58810983 has a molecular weight of 652.52 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 58810983 is sourced from PubChem (CID 58810983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).