CID 59522745

C28H16BrF3IrN2-2 — CID 59522745

IUPAC—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.[Ir]
InChIInChI=1S/C17H9F3N.C11H7BrN.Ir/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h2-4,6-8H,1H3;1-3,5-8H;/q2*-1;
InChIKeyXBTQUEHUHCQBCC-UHFFFAOYSA-N
MW709.57 g/mol
LogP7.91
Rot. Bonds1

About CID 59522745

CID 59522745 (PubChem CID 59522745) has the molecular formula C28H16BrF3IrN2-2 and a molecular weight of 709.57 g/mol.

Molecular Properties

Compound NameCID 59522745
PubChem CID59522745
Molecular FormulaC28H16BrF3IrN2-2
Molecular Weight709.57 g/mol
Exact Mass709.01
IUPAC Name—
SMILESBrc1cc[c-]c(-c2ccccn2)c1.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.[Ir]
InChIInChI=1S/C17H9F3N.C11H7BrN.Ir/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h2-4,6-8H,1H3;1-3,5-8H;/q2*-1;
InChIKeyXBTQUEHUHCQBCC-UHFFFAOYSA-N
XLogP7.91
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.57
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 59522745?
The IUPAC name of CID 59522745 (CID 59522745) is not available.
What is the SMILES notation for CID 59522745?
The canonical SMILES for CID 59522745 is Brc1cc[c-]c(-c2ccccn2)c1.Cc1c(F)c[c-]c2c1C(F)(F)c1cccc3ccnc-2c13.[Ir].
What is the InChIKey of CID 59522745?
The InChIKey is XBTQUEHUHCQBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F3N.C11H7BrN.Ir/c1-9-13(18)6-5-11-15(9)17(19,20)12-4-2-3-10-7-8-21-16(11)14(10)12;12-10-5-3-4-9(8-10)11-6-1-2-7-13-11;/h2-4,6-8H,1H3;1-3,5-8H;/q2*-1;.
What are the key properties of CID 59522745?
CID 59522745 has a molecular weight of 709.57 g/mol, XLogP of 7.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59522745 is sourced from PubChem (CID 59522745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).