CID 58517782

C13H9IrN2- — CID 58517782

IUPAC—
SMILES[CH]Cc1cn2ccc3ccc[c-]c3c2n1.[Ir]
InChIInChI=1S/C13H9N2.Ir/c1-2-11-9-15-8-7-10-5-3-4-6-12(10)13(15)14-11;/h1,3-5,7-9H,2H2;/q-1;
InChIKeyKVPCBACLOCFYMD-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.54
Rot. Bonds1

About CID 58517782

CID 58517782 (PubChem CID 58517782) has the molecular formula C13H9IrN2- and a molecular weight of 385.45 g/mol.

Molecular Properties

Compound NameCID 58517782
PubChem CID58517782
Molecular FormulaC13H9IrN2-
Molecular Weight385.45 g/mol
Exact Mass386.04
IUPAC Name—
SMILES[CH]Cc1cn2ccc3ccc[c-]c3c2n1.[Ir]
InChIInChI=1S/C13H9N2.Ir/c1-2-11-9-15-8-7-10-5-3-4-6-12(10)13(15)14-11;/h1,3-5,7-9H,2H2;/q-1;
InChIKeyKVPCBACLOCFYMD-UHFFFAOYSA-N
XLogP2.54
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.54
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 58517782?
The IUPAC name of CID 58517782 (CID 58517782) is not available.
What is the SMILES notation for CID 58517782?
The canonical SMILES for CID 58517782 is [CH]Cc1cn2ccc3ccc[c-]c3c2n1.[Ir].
What is the InChIKey of CID 58517782?
The InChIKey is KVPCBACLOCFYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N2.Ir/c1-2-11-9-15-8-7-10-5-3-4-6-12(10)13(15)14-11;/h1,3-5,7-9H,2H2;/q-1;.
What are the key properties of CID 58517782?
CID 58517782 has a molecular weight of 385.45 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58517782 is sourced from PubChem (CID 58517782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).