4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine

C40H60N6OS — CID 161072647

IUPAC4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine
SMILESCC.CC.CC.CC.CC.CC.Cc1ccc(C)c2nonc12.Cc1ccc(C)c2nsnc12.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C8H8N2O.C8H8N2S.6C2H6/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-5-3-4-6(2)8-7(5)9-11-10-8;6*1-2/h1-8H;2*3-4H,1-2H3;6*1-2H3
InChIKeyUEWABXOPHDOTJE-UHFFFAOYSA-N
MW673.03 g/mol
LogP13.09
Rot. Bonds

About 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine

4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine (PubChem CID 161072647) has the molecular formula C40H60N6OS and a molecular weight of 673.03 g/mol. Its IUPAC name is 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine.

Molecular Properties

Compound Name4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine
PubChem CID161072647
Molecular FormulaC40H60N6OS
Molecular Weight673.03 g/mol
Exact Mass672.45
IUPAC Name4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine
SMILESCC.CC.CC.CC.CC.CC.Cc1ccc(C)c2nonc12.Cc1ccc(C)c2nsnc12.c1ccc2nc3ccccc3nc2c1
InChIInChI=1S/C12H8N2.C8H8N2O.C8H8N2S.6C2H6/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-5-3-4-6(2)8-7(5)9-11-10-8;6*1-2/h1-8H;2*3-4H,1-2H3;6*1-2H3
InChIKeyUEWABXOPHDOTJE-UHFFFAOYSA-N
XLogP13.09
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.03
LogP ≤ 513.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4,7-dimethyl-2,1,3-benzothiadiazole;ethane
CID 144533548
4-methyl-2,1,3-benzoxadiazole;propane
CID 90802808
4-anthracen-9-yl-7-methyl-2,1,3-benzothiadiazole
CID 148532013
3-N-[(7-methyl-2,1,3-benzothiadiazol-4-yl)methylideneamino]-1,2,5-oxadiazole-3,4-diamine
CID 3590293
2-methylphenazin-1-amine
CID 19757586
hydron;phenazine
CID 175446889
phenazine;silver
CID 175026023
4-[3,4-dimethyl-5-(7-methyl-2,1,3-benzothiadiazol-4-yl)thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 91614717
6-chloro-5-methylimidazo[2,1-b][1,3]thiazole;ethane;methane;4-methyl-2,1,3-benzoxadiazole
CID 160732737
2,3-dimethylpyrazino[2,3-b]phenazine
CID 101041837
4-[4-[10-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole;7-methyl-4-[4-[10-(4-methylphenyl)-1,2,3,4-tetrahydroanthracen-9-yl]phenyl]-2,1,3-benzothiadiazole
CID 157221883
4-(4,5-dimethylthiophen-2-yl)-7-methyl-2,1,3-benzothiadiazole
CID 164763911

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine?
The IUPAC name of 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine (CID 161072647) is 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine.
What is the SMILES notation for 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine?
The canonical SMILES for 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine is CC.CC.CC.CC.CC.CC.Cc1ccc(C)c2nonc12.Cc1ccc(C)c2nsnc12.c1ccc2nc3ccccc3nc2c1.
What is the InChIKey of 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine?
The InChIKey is UEWABXOPHDOTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2.C8H8N2O.C8H8N2S.6C2H6/c1-2-6-10-9(5-1)13-11-7-3-4-8-12(11)14-10;2*1-5-3-4-6(2)8-7(5)9-11-10-8;6*1-2/h1-8H;2*3-4H,1-2H3;6*1-2H3.
What are the key properties of 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine?
4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine has a molecular weight of 673.03 g/mol, XLogP of 13.09, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2,1,3-benzothiadiazole;4,7-dimethyl-2,1,3-benzoxadiazole;ethane;phenazine is sourced from PubChem (CID 161072647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).