CID 139149022

C12H12Fe2N6O4S2-2 — CID 139149022

IUPAC—
SMILESCc1cccc([S-])n1.Cc1cccc([S-])n1.[Fe].[Fe].[N]=O.[N]=O.[N]=O.[N]=O
InChIInChI=1S/2C6H7NS.2Fe.4NO/c2*1-5-3-2-4-6(8)7-5;;;4*1-2/h2*2-4H,1H3,(H,7,8);;;;;;/p-2
InChIKeyDYFIVADYDSLLKV-UHFFFAOYSA-L
MW480.09 g/mol
LogP0.80
Rot. Bonds

About CID 139149022

CID 139149022 (PubChem CID 139149022) has the molecular formula C12H12Fe2N6O4S2-2 and a molecular weight of 480.09 g/mol.

Molecular Properties

Compound NameCID 139149022
PubChem CID139149022
Molecular FormulaC12H12Fe2N6O4S2-2
Molecular Weight480.09 g/mol
Exact Mass479.91
IUPAC Name—
SMILESCc1cccc([S-])n1.Cc1cccc([S-])n1.[Fe].[Fe].[N]=O.[N]=O.[N]=O.[N]=O
InChIInChI=1S/2C6H7NS.2Fe.4NO/c2*1-5-3-2-4-6(8)7-5;;;4*1-2/h2*2-4H,1H3,(H,7,8);;;;;;/p-2
InChIKeyDYFIVADYDSLLKV-UHFFFAOYSA-L
XLogP0.80
TPSA183.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.09
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 139149022?
The IUPAC name of CID 139149022 (CID 139149022) is not available.
What is the SMILES notation for CID 139149022?
The canonical SMILES for CID 139149022 is Cc1cccc([S-])n1.Cc1cccc([S-])n1.[Fe].[Fe].[N]=O.[N]=O.[N]=O.[N]=O.
What is the InChIKey of CID 139149022?
The InChIKey is DYFIVADYDSLLKV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C6H7NS.2Fe.4NO/c2*1-5-3-2-4-6(8)7-5;;;4*1-2/h2*2-4H,1H3,(H,7,8);;;;;;/p-2.
What are the key properties of CID 139149022?
CID 139149022 has a molecular weight of 480.09 g/mol, XLogP of 0.80, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139149022 is sourced from PubChem (CID 139149022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).