1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine

C20H12N4O4S — CID 9334816

IUPAC1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12N4O4S/c25-23(26)14-10-11-18(17(12-14)24(27)28)29-20-16-9-5-4-8-15(16)19(21-22-20)13-6-2-1-3-7-13/h1-12H
InChIKeyXFGRWHJQCWCQPT-UHFFFAOYSA-N
MW404.41 g/mol
LogP5.26
Rot. Bonds5

About 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine

1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine (PubChem CID 9334816) has the molecular formula C20H12N4O4S and a molecular weight of 404.41 g/mol. Its IUPAC name is 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine.

Molecular Properties

Compound Name1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine
PubChem CID9334816
Molecular FormulaC20H12N4O4S
Molecular Weight404.41 g/mol
Exact Mass404.06
IUPAC Name1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine
SMILESO=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)c3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C20H12N4O4S/c25-23(26)14-10-11-18(17(12-14)24(27)28)29-20-16-9-5-4-8-15(16)19(21-22-20)13-6-2-1-3-7-13/h1-12H
InChIKeyXFGRWHJQCWCQPT-UHFFFAOYSA-N
XLogP5.26
TPSA112.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.41
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine?
The IUPAC name of 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine (CID 9334816) is 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine.
What is the SMILES notation for 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine?
The canonical SMILES for 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine is O=[N+]([O-])c1ccc(Sc2nnc(-c3ccccc3)c3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine?
The InChIKey is XFGRWHJQCWCQPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N4O4S/c25-23(26)14-10-11-18(17(12-14)24(27)28)29-20-16-9-5-4-8-15(16)19(21-22-20)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine?
1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine has a molecular weight of 404.41 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dinitrophenyl)sulfanyl-4-phenylphthalazine is sourced from PubChem (CID 9334816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).