CID 58036485

C12H10BF2IrN4 — CID 58036485

IUPAC—
SMILESFc1ccc(N2[B]N(c3ccc(F)cn3)CC2)nc1.[Ir]
InChIInChI=1S/C12H10BF2N4.Ir/c14-9-1-3-11(16-7-9)18-5-6-19(13-18)12-4-2-10(15)8-17-12;/h1-4,7-8H,5-6H2;
InChIKeyWIKRBVAJKSKWTG-UHFFFAOYSA-N
MW451.27 g/mol
LogP1.61
Rot. Bonds2

About CID 58036485

CID 58036485 (PubChem CID 58036485) has the molecular formula C12H10BF2IrN4 and a molecular weight of 451.27 g/mol.

Molecular Properties

Compound NameCID 58036485
PubChem CID58036485
Molecular FormulaC12H10BF2IrN4
Molecular Weight451.27 g/mol
Exact Mass452.06
IUPAC Name—
SMILESFc1ccc(N2[B]N(c3ccc(F)cn3)CC2)nc1.[Ir]
InChIInChI=1S/C12H10BF2N4.Ir/c14-9-1-3-11(16-7-9)18-5-6-19(13-18)12-4-2-10(15)8-17-12;/h1-4,7-8H,5-6H2;
InChIKeyWIKRBVAJKSKWTG-UHFFFAOYSA-N
XLogP1.61
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 58036485?
The IUPAC name of CID 58036485 (CID 58036485) is not available.
What is the SMILES notation for CID 58036485?
The canonical SMILES for CID 58036485 is Fc1ccc(N2[B]N(c3ccc(F)cn3)CC2)nc1.[Ir].
What is the InChIKey of CID 58036485?
The InChIKey is WIKRBVAJKSKWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BF2N4.Ir/c14-9-1-3-11(16-7-9)18-5-6-19(13-18)12-4-2-10(15)8-17-12;/h1-4,7-8H,5-6H2;.
What are the key properties of CID 58036485?
CID 58036485 has a molecular weight of 451.27 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58036485 is sourced from PubChem (CID 58036485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).