CID 153428165

C25H14F3IrN7-2 — CID 153428165

IUPAC—
SMILESCc1cn2c3ccccc3c3nc(C#N)c[c-]c3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C16H9N4.C9H5F3N3.Ir/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6,9H,1H3;1-5H;/q2*-1;
InChIKeyWTGBATFGLINDRT-UHFFFAOYSA-N
MW661.65 g/mol
LogP5.13
Rot. Bonds1

About CID 153428165

CID 153428165 (PubChem CID 153428165) has the molecular formula C25H14F3IrN7-2 and a molecular weight of 661.65 g/mol.

Molecular Properties

Compound NameCID 153428165
PubChem CID153428165
Molecular FormulaC25H14F3IrN7-2
Molecular Weight661.65 g/mol
Exact Mass662.09
IUPAC Name—
SMILESCc1cn2c3ccccc3c3nc(C#N)c[c-]c3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir]
InChIInChI=1S/C16H9N4.C9H5F3N3.Ir/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6,9H,1H3;1-5H;/q2*-1;
InChIKeyWTGBATFGLINDRT-UHFFFAOYSA-N
XLogP5.13
TPSA93.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.65
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 153428165?
The IUPAC name of CID 153428165 (CID 153428165) is not available.
What is the SMILES notation for CID 153428165?
The canonical SMILES for CID 153428165 is Cc1cn2c3ccccc3c3nc(C#N)c[c-]c3c2n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.[Ir].
What is the InChIKey of CID 153428165?
The InChIKey is WTGBATFGLINDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9N4.C9H5F3N3.Ir/c1-10-9-20-14-5-3-2-4-12(14)15-13(16(20)18-10)7-6-11(8-17)19-15;10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;/h2-6,9H,1H3;1-5H;/q2*-1;.
What are the key properties of CID 153428165?
CID 153428165 has a molecular weight of 661.65 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428165 is sourced from PubChem (CID 153428165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).