CID 156655308

C22H12IrN2PS2- — CID 156655308

IUPAC—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1P3c1ccccc1S2
InChIInChI=1S/C22H12N2PS2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;/h1-11,13H;/q-1;
InChIKeyKUUIWRACXBOWOU-UHFFFAOYSA-N
MW591.68 g/mol
LogP4.63
Rot. Bonds1

About CID 156655308

CID 156655308 (PubChem CID 156655308) has the molecular formula C22H12IrN2PS2- and a molecular weight of 591.68 g/mol.

Molecular Properties

Compound NameCID 156655308
PubChem CID156655308
Molecular FormulaC22H12IrN2PS2-
Molecular Weight591.68 g/mol
Exact Mass591.98
IUPAC Name—
SMILES[Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1P3c1ccccc1S2
InChIInChI=1S/C22H12N2PS2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;/h1-11,13H;/q-1;
InChIKeyKUUIWRACXBOWOU-UHFFFAOYSA-N
XLogP4.63
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.68
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156655308?
The IUPAC name of CID 156655308 (CID 156655308) is not available.
What is the SMILES notation for CID 156655308?
The canonical SMILES for CID 156655308 is [Ir].[c-]1c(-c2cnccn2)cc2c3c1Sc1ccccc1P3c1ccccc1S2.
What is the InChIKey of CID 156655308?
The InChIKey is KUUIWRACXBOWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2PS2.Ir/c1-3-7-18-16(5-1)25-17-6-2-4-8-19(17)27-21-12-14(11-20(26-18)22(21)25)15-13-23-9-10-24-15;/h1-11,13H;/q-1;.
What are the key properties of CID 156655308?
CID 156655308 has a molecular weight of 591.68 g/mol, XLogP of 4.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156655308 is sourced from PubChem (CID 156655308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).