bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)

C36H24FeN10S4 — CID 46243645

IUPACbis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)
SMILESS=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.[Fe+2]
InChIInChI=1S/2C18H13N5S2.Fe/c2*24-18(25)19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)20-22-17(14)23-21-16;/h2*1-10H,(H3,19,21,22,23,24,25);/q;;+2/p-2
InChIKeyKRYLFEOVXONDGB-UHFFFAOYSA-L
MW780.77 g/mol
LogP7.86
Rot. Bonds6

About bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)

bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+) (PubChem CID 46243645) has the molecular formula C36H24FeN10S4 and a molecular weight of 780.77 g/mol. Its IUPAC name is bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+).

Molecular Properties

Compound Namebis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)
PubChem CID46243645
Molecular FormulaC36H24FeN10S4
Molecular Weight780.77 g/mol
Exact Mass780.04
IUPAC Namebis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)
SMILESS=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.[Fe+2]
InChIInChI=1S/2C18H13N5S2.Fe/c2*24-18(25)19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)20-22-17(14)23-21-16;/h2*1-10H,(H3,19,21,22,23,24,25);/q;;+2/p-2
InChIKeyKRYLFEOVXONDGB-UHFFFAOYSA-L
XLogP7.86
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.77
LogP ≤ 57.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)?
The IUPAC name of bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+) (CID 46243645) is bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+).
What is the SMILES notation for bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)?
The canonical SMILES for bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+) is S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.[Fe+2].
What is the InChIKey of bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)?
The InChIKey is KRYLFEOVXONDGB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H13N5S2.Fe/c2*24-18(25)19-16-14-13(11-7-3-1-4-8-11)15(12-9-5-2-6-10-12)20-22-17(14)23-21-16;/h2*1-10H,(H3,19,21,22,23,24,25);/q;;+2/p-2.
What are the key properties of bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+)?
bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+) has a molecular weight of 780.77 g/mol, XLogP of 7.86, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate);iron(2+) is sourced from PubChem (CID 46243645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).