CID 153428171

C26H19F3IrN5O2- — CID 153428171

IUPAC—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir]
InChIInChI=1S/C15H7F3N3.C11H12N2O2.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;/h1-4,6-8H;4-5H,1-3H3,(H,14,15);/q-1;;
InChIKeyXBTQPSXIYKYEBL-UHFFFAOYSA-N
MW682.68 g/mol
LogP5.74
Rot. Bonds1

About CID 153428171

CID 153428171 (PubChem CID 153428171) has the molecular formula C26H19F3IrN5O2- and a molecular weight of 682.68 g/mol.

Molecular Properties

Compound NameCID 153428171
PubChem CID153428171
Molecular FormulaC26H19F3IrN5O2-
Molecular Weight682.68 g/mol
Exact Mass683.11
IUPAC Name—
SMILESCc1c(C)n(C)c2cc(C(=O)O)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir]
InChIInChI=1S/C15H7F3N3.C11H12N2O2.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;/h1-4,6-8H;4-5H,1-3H3,(H,14,15);/q-1;;
InChIKeyXBTQPSXIYKYEBL-UHFFFAOYSA-N
XLogP5.74
TPSA85.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.68
LogP ≤ 55.74
H-Bond Donors ≤ 51
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'}

Analyze CID 153428171 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 153428171?
The IUPAC name of CID 153428171 (CID 153428171) is not available.
What is the SMILES notation for CID 153428171?
The canonical SMILES for CID 153428171 is Cc1c(C)n(C)c2cc(C(=O)O)ncc12.FC(F)(F)c1c[c-]c2c(n1)c1ccccc1n1ccnc21.[Ir].
What is the InChIKey of CID 153428171?
The InChIKey is XBTQPSXIYKYEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F3N3.C11H12N2O2.Ir/c16-15(17,18)12-6-5-10-13(20-12)9-3-1-2-4-11(9)21-8-7-19-14(10)21;1-6-7(2)13(3)10-4-9(11(14)15)12-5-8(6)10;/h1-4,6-8H;4-5H,1-3H3,(H,14,15);/q-1;;.
What are the key properties of CID 153428171?
CID 153428171 has a molecular weight of 682.68 g/mol, XLogP of 5.74, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 153428171 is sourced from PubChem (CID 153428171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).