5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

C28H21NO4S2 — CID 134949983

IUPAC5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESCc1c(C)c(-c2cccc3ccccc23)c2c(c1-c1cccc3ccccc13)S(=O)(=O)NS2(=O)=O
InChIInChI=1S/C28H21NO4S2/c1-17-18(2)26(24-16-8-12-20-10-4-6-14-22(20)24)28-27(34(30,31)29-35(28,32)33)25(17)23-15-7-11-19-9-3-5-13-21(19)23/h3-16,29H,1-2H3
InChIKeyZIFVXIKXRWSWLP-UHFFFAOYSA-N
MW499.61 g/mol
LogP5.92
Rot. Bonds2

About 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide

5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (PubChem CID 134949983) has the molecular formula C28H21NO4S2 and a molecular weight of 499.61 g/mol. Its IUPAC name is 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.

Molecular Properties

Compound Name5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
PubChem CID134949983
Molecular FormulaC28H21NO4S2
Molecular Weight499.61 g/mol
Exact Mass499.09
IUPAC Name5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide
SMILESCc1c(C)c(-c2cccc3ccccc23)c2c(c1-c1cccc3ccccc13)S(=O)(=O)NS2(=O)=O
InChIInChI=1S/C28H21NO4S2/c1-17-18(2)26(24-16-8-12-20-10-4-6-14-22(20)24)28-27(34(30,31)29-35(28,32)33)25(17)23-15-7-11-19-9-3-5-13-21(19)23/h3-16,29H,1-2H3
InChIKeyZIFVXIKXRWSWLP-UHFFFAOYSA-N
XLogP5.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.61
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The IUPAC name of 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide (CID 134949983) is 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide.
What is the SMILES notation for 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The canonical SMILES for 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is Cc1c(C)c(-c2cccc3ccccc23)c2c(c1-c1cccc3ccccc13)S(=O)(=O)NS2(=O)=O.
What is the InChIKey of 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
The InChIKey is ZIFVXIKXRWSWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21NO4S2/c1-17-18(2)26(24-16-8-12-20-10-4-6-14-22(20)24)28-27(34(30,31)29-35(28,32)33)25(17)23-15-7-11-19-9-3-5-13-21(19)23/h3-16,29H,1-2H3.
What are the key properties of 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide?
5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide has a molecular weight of 499.61 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-4,7-dinaphthalen-1-yl-1λ6,3λ6,2-benzodithiazole 1,1,3,3-tetraoxide is sourced from PubChem (CID 134949983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).