5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole

C23H15F3N4O6S — CID 4833323

IUPAC5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
SMILESO=[N+]([O-])c1cc2c(c(CSc3nc4cc([N+](=O)[O-])ccc4n3-c3cccc(C(F)(F)F)c3)c1)OCOC2
InChIInChI=1S/C23H15F3N4O6S/c24-23(25,26)15-2-1-3-16(8-15)28-20-5-4-17(29(31)32)9-19(20)27-22(28)37-11-14-7-18(30(33)34)6-13-10-35-12-36-21(13)14/h1-9H,10-12H2
InChIKeyMYLFLCOURGKBQT-UHFFFAOYSA-N
MW532.46 g/mol
LogP6.02
Rot. Bonds6

About 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole

5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole (PubChem CID 4833323) has the molecular formula C23H15F3N4O6S and a molecular weight of 532.46 g/mol. Its IUPAC name is 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole.

Molecular Properties

Compound Name5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
PubChem CID4833323
Molecular FormulaC23H15F3N4O6S
Molecular Weight532.46 g/mol
Exact Mass532.07
IUPAC Name5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole
SMILESO=[N+]([O-])c1cc2c(c(CSc3nc4cc([N+](=O)[O-])ccc4n3-c3cccc(C(F)(F)F)c3)c1)OCOC2
InChIInChI=1S/C23H15F3N4O6S/c24-23(25,26)15-2-1-3-16(8-15)28-20-5-4-17(29(31)32)9-19(20)27-22(28)37-11-14-7-18(30(33)34)6-13-10-35-12-36-21(13)14/h1-9H,10-12H2
InChIKeyMYLFLCOURGKBQT-UHFFFAOYSA-N
XLogP6.02
TPSA122.56 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.46
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole?
The IUPAC name of 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole (CID 4833323) is 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole.
What is the SMILES notation for 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole?
The canonical SMILES for 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole is O=[N+]([O-])c1cc2c(c(CSc3nc4cc([N+](=O)[O-])ccc4n3-c3cccc(C(F)(F)F)c3)c1)OCOC2.
What is the InChIKey of 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole?
The InChIKey is MYLFLCOURGKBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N4O6S/c24-23(25,26)15-2-1-3-16(8-15)28-20-5-4-17(29(31)32)9-19(20)27-22(28)37-11-14-7-18(30(33)34)6-13-10-35-12-36-21(13)14/h1-9H,10-12H2.
What are the key properties of 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole?
5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole has a molecular weight of 532.46 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1-[3-(trifluoromethyl)phenyl]benzimidazole is sourced from PubChem (CID 4833323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).