CID 153428172

C24H15F3IrN6-2 — CID 153428172

IUPAC—
SMILESCc1cn2c3ccccc3c3ncc[c-]c3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C15H10N3.C9H5F3N3.Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-5,7-9H,1H3;1-5H;/q2*-1;
InChIKeyXUHOBYPPAKXXEL-UHFFFAOYSA-N
MW636.64 g/mol
LogP5.26
Rot. Bonds1

About CID 153428172

CID 153428172 (PubChem CID 153428172) has the molecular formula C24H15F3IrN6-2 and a molecular weight of 636.64 g/mol.

Molecular Properties

Compound NameCID 153428172
PubChem CID153428172
Molecular FormulaC24H15F3IrN6-2
Molecular Weight636.64 g/mol
Exact Mass637.10
IUPAC Name—
SMILESCc1cn2c3ccccc3c3ncc[c-]c3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C15H10N3.C9H5F3N3.Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-5,7-9H,1H3;1-5H;/q2*-1;
InChIKeyXUHOBYPPAKXXEL-UHFFFAOYSA-N
XLogP5.26
TPSA70.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.64
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 153428172?
The IUPAC name of CID 153428172 (CID 153428172) is not available.
What is the SMILES notation for CID 153428172?
The canonical SMILES for CID 153428172 is Cc1cn2c3ccccc3c3ncc[c-]c3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of CID 153428172?
The InChIKey is XUHOBYPPAKXXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N3.C9H5F3N3.Ir/c1-10-9-18-13-7-3-2-5-11(13)14-12(15(18)17-10)6-4-8-16-14;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-5,7-9H,1H3;1-5H;/q2*-1;.
What are the key properties of CID 153428172?
CID 153428172 has a molecular weight of 636.64 g/mol, XLogP of 5.26, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428172 is sourced from PubChem (CID 153428172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).