zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)

C36H24N10S4Zn — CID 46243551

IUPACzinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)
SMILESS=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.[Zn+2]
InChIInChI=1S/2C18H13N5S2.Zn/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
InChIKeySXOUWTSLQVACIC-UHFFFAOYSA-L
MW790.32 g/mol
LogP7.86
Rot. Bonds6

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

zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate) (PubChem CID 46243551) has the molecular formula C36H24N10S4Zn and a molecular weight of 790.32 g/mol. Its IUPAC name is zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate).

Molecular Properties

Compound Namezinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)
PubChem CID46243551
Molecular FormulaC36H24N10S4Zn
Molecular Weight790.32 g/mol
Exact Mass788.04
IUPAC Namezinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)
SMILESS=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.[Zn+2]
InChIInChI=1S/2C18H13N5S2.Zn/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
InChIKeySXOUWTSLQVACIC-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 ≤ 500790.32
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'}

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Frequently Asked Questions

What is the IUPAC name of zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)?
The IUPAC name of zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate) (CID 46243551) is zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate).
What is the SMILES notation for zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)?
The canonical SMILES for zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate) is S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.S=C([S-])Nc1n[nH]c2nnc(-c3ccccc3)c(-c3ccccc3)c12.[Zn+2].
What is the InChIKey of zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)?
The InChIKey is SXOUWTSLQVACIC-UHFFFAOYSA-L. The full InChI is InChI=1S/2C18H13N5S2.Zn/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 zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate)?
zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate) has a molecular weight of 790.32 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 zinc bis(N-(4,5-diphenyl-1H-pyrazolo[3,4-c]pyridazin-3-yl)carbamodithioate) is sourced from PubChem (CID 46243551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).