CID 59522671

C22H13F2IrN2O2- — CID 59522671

IUPAC—
SMILESFC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H8F2N.C6H5NO2.Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;8-6(9)5-3-1-2-4-7-5;/h1-4,6-9H;1-4H,(H,8,9);/q-1;;
InChIKeyVQLFNIQSDOIGNQ-UHFFFAOYSA-N
MW567.57 g/mol
LogP4.93
Rot. Bonds1

About CID 59522671

CID 59522671 (PubChem CID 59522671) has the molecular formula C22H13F2IrN2O2- and a molecular weight of 567.57 g/mol.

Molecular Properties

Compound NameCID 59522671
PubChem CID59522671
Molecular FormulaC22H13F2IrN2O2-
Molecular Weight567.57 g/mol
Exact Mass568.06
IUPAC Name—
SMILESFC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.[Ir]
InChIInChI=1S/C16H8F2N.C6H5NO2.Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;8-6(9)5-3-1-2-4-7-5;/h1-4,6-9H;1-4H,(H,8,9);/q-1;;
InChIKeyVQLFNIQSDOIGNQ-UHFFFAOYSA-N
XLogP4.93
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.57
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 59522671?
The IUPAC name of CID 59522671 (CID 59522671) is not available.
What is the SMILES notation for CID 59522671?
The canonical SMILES for CID 59522671 is FC1(F)c2ccc[c-]c2-c2nccc3cccc1c23.O=C(O)c1ccccn1.[Ir].
What is the InChIKey of CID 59522671?
The InChIKey is VQLFNIQSDOIGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F2N.C6H5NO2.Ir/c17-16(18)12-6-2-1-5-11(12)15-14-10(8-9-19-15)4-3-7-13(14)16;8-6(9)5-3-1-2-4-7-5;/h1-4,6-9H;1-4H,(H,8,9);/q-1;;.
What are the key properties of CID 59522671?
CID 59522671 has a molecular weight of 567.57 g/mol, XLogP of 4.93, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522671 is sourced from PubChem (CID 59522671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).