4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene

C54H68N2O3S2 — CID 90703990

IUPAC4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene
SMILESCCCCCCCCOc1cc2c(cc1C)oc1cc(C)c(C)cc12.CCCCCCCCOc1cc2c(cc1C)sc1cc(C)c(C)cc12.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C23H30O2.C23H30OS.C8H8N2S/c2*1-5-6-7-8-9-10-11-24-21-15-20-19-12-16(2)17(3)13-22(19)25-23(20)14-18(21)4;1-5-3-4-6(2)8-7(5)9-11-10-8/h2*12-15H,5-11H2,1-4H3;3-4H,1-2H3
InChIKeyQYBUGAQIOFBILK-UHFFFAOYSA-N
MW857.28 g/mol
LogP17.28
Rot. Bonds16

About 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene

4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene (PubChem CID 90703990) has the molecular formula C54H68N2O3S2 and a molecular weight of 857.28 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene.

Molecular Properties

Compound Name4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene
PubChem CID90703990
Molecular FormulaC54H68N2O3S2
Molecular Weight857.28 g/mol
Exact Mass856.47
IUPAC Name4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene
SMILESCCCCCCCCOc1cc2c(cc1C)oc1cc(C)c(C)cc12.CCCCCCCCOc1cc2c(cc1C)sc1cc(C)c(C)cc12.Cc1ccc(C)c2nsnc12
InChIInChI=1S/C23H30O2.C23H30OS.C8H8N2S/c2*1-5-6-7-8-9-10-11-24-21-15-20-19-12-16(2)17(3)13-22(19)25-23(20)14-18(21)4;1-5-3-4-6(2)8-7(5)9-11-10-8/h2*12-15H,5-11H2,1-4H3;3-4H,1-2H3
InChIKeyQYBUGAQIOFBILK-UHFFFAOYSA-N
XLogP17.28
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500857.28
LogP ≤ 517.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene?
The IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene (CID 90703990) is 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene.
What is the SMILES notation for 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene?
The canonical SMILES for 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene is CCCCCCCCOc1cc2c(cc1C)oc1cc(C)c(C)cc12.CCCCCCCCOc1cc2c(cc1C)sc1cc(C)c(C)cc12.Cc1ccc(C)c2nsnc12.
What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene?
The InChIKey is QYBUGAQIOFBILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O2.C23H30OS.C8H8N2S/c2*1-5-6-7-8-9-10-11-24-21-15-20-19-12-16(2)17(3)13-22(19)25-23(20)14-18(21)4;1-5-3-4-6(2)8-7(5)9-11-10-8/h2*12-15H,5-11H2,1-4H3;3-4H,1-2H3.
What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene?
4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene has a molecular weight of 857.28 g/mol, XLogP of 17.28, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,1,3-benzothiadiazole;2,3,7-trimethyl-8-octoxydibenzofuran;2,3,7-trimethyl-8-octoxydibenzothiophene is sourced from PubChem (CID 90703990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).