CID 59359461

C32H17F3IrN3S- — CID 59359461

IUPAC—
SMILESFC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cc5c6sccc6c6ccc[c-]c6n5n4)cc3)ccc21.[Ir]
InChIInChI=1S/C32H17F3N3S.Ir/c33-32(34,35)37-27-7-3-1-6-23(27)25-17-21(13-14-28(25)37)19-9-11-20(12-10-19)26-18-30-31-24(15-16-39-31)22-5-2-4-8-29(22)38(30)36-26;/h1-7,9-18H;/q-1;
InChIKeyUQCGTCGRUPSPFY-UHFFFAOYSA-N
MW724.79 g/mol
LogP9.42
Rot. Bonds2

About CID 59359461

CID 59359461 (PubChem CID 59359461) has the molecular formula C32H17F3IrN3S- and a molecular weight of 724.79 g/mol.

Molecular Properties

Compound NameCID 59359461
PubChem CID59359461
Molecular FormulaC32H17F3IrN3S-
Molecular Weight724.79 g/mol
Exact Mass725.07
IUPAC Name—
SMILESFC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cc5c6sccc6c6ccc[c-]c6n5n4)cc3)ccc21.[Ir]
InChIInChI=1S/C32H17F3N3S.Ir/c33-32(34,35)37-27-7-3-1-6-23(27)25-17-21(13-14-28(25)37)19-9-11-20(12-10-19)26-18-30-31-24(15-16-39-31)22-5-2-4-8-29(22)38(30)36-26;/h1-7,9-18H;/q-1;
InChIKeyUQCGTCGRUPSPFY-UHFFFAOYSA-N
XLogP9.42
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.79
LogP ≤ 59.42
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 59359461?
The IUPAC name of CID 59359461 (CID 59359461) is not available.
What is the SMILES notation for CID 59359461?
The canonical SMILES for CID 59359461 is FC(F)(F)n1c2ccccc2c2cc(-c3ccc(-c4cc5c6sccc6c6ccc[c-]c6n5n4)cc3)ccc21.[Ir].
What is the InChIKey of CID 59359461?
The InChIKey is UQCGTCGRUPSPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F3N3S.Ir/c33-32(34,35)37-27-7-3-1-6-23(27)25-17-21(13-14-28(25)37)19-9-11-20(12-10-19)26-18-30-31-24(15-16-39-31)22-5-2-4-8-29(22)38(30)36-26;/h1-7,9-18H;/q-1;.
What are the key properties of CID 59359461?
CID 59359461 has a molecular weight of 724.79 g/mol, XLogP of 9.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59359461 is sourced from PubChem (CID 59359461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).