CID 58943964

C14H11IrN4- — CID 58943964

IUPAC—
SMILESCc1nc(C)n2c3ccc[c-]c3c3nccn3c12.[Ir]
InChIInChI=1S/C14H11N4.Ir/c1-9-14-17-8-7-15-13(17)11-5-3-4-6-12(11)18(14)10(2)16-9;/h3-4,6-8H,1-2H3;/q-1;
InChIKeyGJGRCWYTJNNOEJ-UHFFFAOYSA-N
MW427.49 g/mol
LogP2.55
Rot. Bonds

About CID 58943964

CID 58943964 (PubChem CID 58943964) has the molecular formula C14H11IrN4- and a molecular weight of 427.49 g/mol.

Molecular Properties

Compound NameCID 58943964
PubChem CID58943964
Molecular FormulaC14H11IrN4-
Molecular Weight427.49 g/mol
Exact Mass428.06
IUPAC Name—
SMILESCc1nc(C)n2c3ccc[c-]c3c3nccn3c12.[Ir]
InChIInChI=1S/C14H11N4.Ir/c1-9-14-17-8-7-15-13(17)11-5-3-4-6-12(11)18(14)10(2)16-9;/h3-4,6-8H,1-2H3;/q-1;
InChIKeyGJGRCWYTJNNOEJ-UHFFFAOYSA-N
XLogP2.55
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 58943964?
The IUPAC name of CID 58943964 (CID 58943964) is not available.
What is the SMILES notation for CID 58943964?
The canonical SMILES for CID 58943964 is Cc1nc(C)n2c3ccc[c-]c3c3nccn3c12.[Ir].
What is the InChIKey of CID 58943964?
The InChIKey is GJGRCWYTJNNOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N4.Ir/c1-9-14-17-8-7-15-13(17)11-5-3-4-6-12(11)18(14)10(2)16-9;/h3-4,6-8H,1-2H3;/q-1;.
What are the key properties of CID 58943964?
CID 58943964 has a molecular weight of 427.49 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58943964 is sourced from PubChem (CID 58943964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).