CID 6394239

C24H22Fe4S4Se4-6 — CID 6394239

IUPAC—
SMILES[Fe].[Fe].[Fe].[Fe].[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[Se-].[Se-].[SeH].[SeH]
InChIInChI=1S/4C6H6S.4Fe.2HSe.2Se/c4*7-6-4-2-1-3-5-6;;;;;;;;/h4*1-5,7H;;;;;2*1H;;/q;;;;;;;;;;2*-1/p-4
InChIKeyXYLKHLONVJEHBH-UHFFFAOYSA-J
MW977.93 g/mol
LogP4.30
Rot. Bonds

About CID 6394239

CID 6394239 (PubChem CID 6394239) has the molecular formula C24H22Fe4S4Se4-6 and a molecular weight of 977.93 g/mol.

Molecular Properties

Compound NameCID 6394239
PubChem CID6394239
Molecular FormulaC24H22Fe4S4Se4-6
Molecular Weight977.93 g/mol
Exact Mass981.47
IUPAC Name—
SMILES[Fe].[Fe].[Fe].[Fe].[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[Se-].[Se-].[SeH].[SeH]
InChIInChI=1S/4C6H6S.4Fe.2HSe.2Se/c4*7-6-4-2-1-3-5-6;;;;;;;;/h4*1-5,7H;;;;;2*1H;;/q;;;;;;;;;;2*-1/p-4
InChIKeyXYLKHLONVJEHBH-UHFFFAOYSA-J
XLogP4.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500977.93
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 6394239?
The IUPAC name of CID 6394239 (CID 6394239) is not available.
What is the SMILES notation for CID 6394239?
The canonical SMILES for CID 6394239 is [Fe].[Fe].[Fe].[Fe].[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[S-]c1ccccc1.[Se-].[Se-].[SeH].[SeH].
What is the InChIKey of CID 6394239?
The InChIKey is XYLKHLONVJEHBH-UHFFFAOYSA-J. The full InChI is InChI=1S/4C6H6S.4Fe.2HSe.2Se/c4*7-6-4-2-1-3-5-6;;;;;;;;/h4*1-5,7H;;;;;2*1H;;/q;;;;;;;;;;2*-1/p-4.
What are the key properties of CID 6394239?
CID 6394239 has a molecular weight of 977.93 g/mol, XLogP of 4.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 6394239 is sourced from PubChem (CID 6394239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).