CID 59358881

C28H14F6IrN3S- — CID 59358881

IUPAC—
SMILESFC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir]
InChIInChI=1S/C28H14F6N3S.Ir/c29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;/h1-12,14-15H;/q-1;
InChIKeyFMIGESDAKNYYDP-UHFFFAOYSA-N
MW730.71 g/mol
LogP8.48
Rot. Bonds2

About CID 59358881

CID 59358881 (PubChem CID 59358881) has the molecular formula C28H14F6IrN3S- and a molecular weight of 730.71 g/mol.

Molecular Properties

Compound NameCID 59358881
PubChem CID59358881
Molecular FormulaC28H14F6IrN3S-
Molecular Weight730.71 g/mol
Exact Mass731.04
IUPAC Name—
SMILESFC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir]
InChIInChI=1S/C28H14F6N3S.Ir/c29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;/h1-12,14-15H;/q-1;
InChIKeyFMIGESDAKNYYDP-UHFFFAOYSA-N
XLogP8.48
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59358881?
The IUPAC name of CID 59358881 (CID 59358881) is not available.
What is the SMILES notation for CID 59358881?
The canonical SMILES for CID 59358881 is FC(F)(F)C(c1cnc2c3[c-]csc3c3ccccc3n12)(n1c2ccccc2c2ccccc21)C(F)(F)F.[Ir].
What is the InChIKey of CID 59358881?
The InChIKey is FMIGESDAKNYYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F6N3S.Ir/c29-27(30,31)26(28(32,33)34,37-21-11-5-1-7-16(21)17-8-2-6-12-22(17)37)23-15-35-25-19-13-14-38-24(19)18-9-3-4-10-20(18)36(23)25;/h1-12,14-15H;/q-1;.
What are the key properties of CID 59358881?
CID 59358881 has a molecular weight of 730.71 g/mol, XLogP of 8.48, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358881 is sourced from PubChem (CID 59358881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).