bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)

C30H26FeN10O4S2 — CID 11966035

IUPACbis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[O-].COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[O-].[Fe+4]
InChIInChI=1S/2C15H15N5O2S.Fe/c2*1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;/h2*2-9H,1H3,(H4,16,17,18,19,20,21,23);/q;;+4/p-4
InChIKeySOWNVDZJLGTWPH-UHFFFAOYSA-J
MW710.58 g/mol
LogP6.27
Rot. Bonds10

About bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)

bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+) (PubChem CID 11966035) has the molecular formula C30H26FeN10O4S2 and a molecular weight of 710.58 g/mol. Its IUPAC name is bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+).

Molecular Properties

Compound Namebis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)
PubChem CID11966035
Molecular FormulaC30H26FeN10O4S2
Molecular Weight710.58 g/mol
Exact Mass710.09
IUPAC Namebis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)
SMILESCOc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[O-].COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[O-].[Fe+4]
InChIInChI=1S/2C15H15N5O2S.Fe/c2*1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;/h2*2-9H,1H3,(H4,16,17,18,19,20,21,23);/q;;+4/p-4
InChIKeySOWNVDZJLGTWPH-UHFFFAOYSA-J
XLogP6.27
TPSA218.98 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.58
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)?
The IUPAC name of bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+) (CID 11966035) is bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+).
What is the SMILES notation for bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)?
The canonical SMILES for bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+) is COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[O-].COc1cc(/N=N/c2ccccc2)cc(C=N[N-]C(N)=S)c1[O-].[Fe+4].
What is the InChIKey of bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)?
The InChIKey is SOWNVDZJLGTWPH-UHFFFAOYSA-J. The full InChI is InChI=1S/2C15H15N5O2S.Fe/c2*1-22-13-8-12(19-18-11-5-3-2-4-6-11)7-10(14(13)21)9-17-20-15(16)23;/h2*2-9H,1H3,(H4,16,17,18,19,20,21,23);/q;;+4/p-4.
What are the key properties of bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+)?
bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+) has a molecular weight of 710.58 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(carbamothioylazanidyliminomethyl)-6-methoxy-4-phenyldiazenylphenolate);iron(4+) is sourced from PubChem (CID 11966035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).