6-heptylsulfinyl-3,4-diphenylpyridazine

C23H26N2OS — CID 11047103

IUPAC6-heptylsulfinyl-3,4-diphenylpyridazine
SMILESCCCCCCCS(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C23H26N2OS/c1-2-3-4-5-12-17-27(26)22-18-21(19-13-8-6-9-14-19)23(25-24-22)20-15-10-7-11-16-20/h6-11,13-16,18H,2-5,12,17H2,1H3
InChIKeyPPWPFKOTRSCSSU-UHFFFAOYSA-N
MW378.54 g/mol
LogP5.89
Rot. Bonds9

About 6-heptylsulfinyl-3,4-diphenylpyridazine

6-heptylsulfinyl-3,4-diphenylpyridazine (PubChem CID 11047103) has the molecular formula C23H26N2OS and a molecular weight of 378.54 g/mol. Its IUPAC name is 6-heptylsulfinyl-3,4-diphenylpyridazine.

Molecular Properties

Compound Name6-heptylsulfinyl-3,4-diphenylpyridazine
PubChem CID11047103
Molecular FormulaC23H26N2OS
Molecular Weight378.54 g/mol
Exact Mass378.18
IUPAC Name6-heptylsulfinyl-3,4-diphenylpyridazine
SMILESCCCCCCCS(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIInChI=1S/C23H26N2OS/c1-2-3-4-5-12-17-27(26)22-18-21(19-13-8-6-9-14-19)23(25-24-22)20-15-10-7-11-16-20/h6-11,13-16,18H,2-5,12,17H2,1H3
InChIKeyPPWPFKOTRSCSSU-UHFFFAOYSA-N
XLogP5.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.54
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-heptylsulfinyl-3,4-diphenylpyridazine 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 6-heptylsulfinyl-3,4-diphenylpyridazine?
The IUPAC name of 6-heptylsulfinyl-3,4-diphenylpyridazine (CID 11047103) is 6-heptylsulfinyl-3,4-diphenylpyridazine.
What is the SMILES notation for 6-heptylsulfinyl-3,4-diphenylpyridazine?
The canonical SMILES for 6-heptylsulfinyl-3,4-diphenylpyridazine is CCCCCCCS(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1.
What is the InChIKey of 6-heptylsulfinyl-3,4-diphenylpyridazine?
The InChIKey is PPWPFKOTRSCSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2OS/c1-2-3-4-5-12-17-27(26)22-18-21(19-13-8-6-9-14-19)23(25-24-22)20-15-10-7-11-16-20/h6-11,13-16,18H,2-5,12,17H2,1H3.
What are the key properties of 6-heptylsulfinyl-3,4-diphenylpyridazine?
6-heptylsulfinyl-3,4-diphenylpyridazine has a molecular weight of 378.54 g/mol, XLogP of 5.89, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-heptylsulfinyl-3,4-diphenylpyridazine is sourced from PubChem (CID 11047103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).