CID 59358897

C23H12IrN3S2- — CID 59358897

IUPAC—
SMILES[Ir].[c-]1csc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C23H12N3S2.Ir/c1-3-7-18-14(5-1)15-6-2-4-8-19(15)26(18)20-13-17-21-16(9-12-27-21)22-24-10-11-25(22)23(17)28-20;/h1-8,10-13H;/q-1;
InChIKeyKTHXKZNTQOUSOH-UHFFFAOYSA-N
MW586.72 g/mol
LogP6.66
Rot. Bonds1

About CID 59358897

CID 59358897 (PubChem CID 59358897) has the molecular formula C23H12IrN3S2- and a molecular weight of 586.72 g/mol.

Molecular Properties

Compound NameCID 59358897
PubChem CID59358897
Molecular FormulaC23H12IrN3S2-
Molecular Weight586.72 g/mol
Exact Mass587.01
IUPAC Name—
SMILES[Ir].[c-]1csc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21
InChIInChI=1S/C23H12N3S2.Ir/c1-3-7-18-14(5-1)15-6-2-4-8-19(15)26(18)20-13-17-21-16(9-12-27-21)22-24-10-11-25(22)23(17)28-20;/h1-8,10-13H;/q-1;
InChIKeyKTHXKZNTQOUSOH-UHFFFAOYSA-N
XLogP6.66
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.72
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 59358897?
The IUPAC name of CID 59358897 (CID 59358897) is not available.
What is the SMILES notation for CID 59358897?
The canonical SMILES for CID 59358897 is [Ir].[c-]1csc2c1c1nccn1c1sc(-n3c4ccccc4c4ccccc43)cc21.
What is the InChIKey of CID 59358897?
The InChIKey is KTHXKZNTQOUSOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12N3S2.Ir/c1-3-7-18-14(5-1)15-6-2-4-8-19(15)26(18)20-13-17-21-16(9-12-27-21)22-24-10-11-25(22)23(17)28-20;/h1-8,10-13H;/q-1;.
What are the key properties of CID 59358897?
CID 59358897 has a molecular weight of 586.72 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59358897 is sourced from PubChem (CID 59358897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).