4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole

C20H24N2S — CID 175140946

IUPAC4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
SMILESCC(C)(C)c1cc(-c2cccc3nsnc23)cc(C(C)(C)C)c1
InChIInChI=1S/C20H24N2S/c1-19(2,3)14-10-13(11-15(12-14)20(4,5)6)16-8-7-9-17-18(16)22-23-21-17/h7-12H,1-6H3
InChIKeyKPPLSDIVOCDMKO-UHFFFAOYSA-N
MW324.49 g/mol
LogP5.95
Rot. Bonds1

About 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole

4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole (PubChem CID 175140946) has the molecular formula C20H24N2S and a molecular weight of 324.49 g/mol. Its IUPAC name is 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
PubChem CID175140946
Molecular FormulaC20H24N2S
Molecular Weight324.49 g/mol
Exact Mass324.17
IUPAC Name4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole
SMILESCC(C)(C)c1cc(-c2cccc3nsnc23)cc(C(C)(C)C)c1
InChIInChI=1S/C20H24N2S/c1-19(2,3)14-10-13(11-15(12-14)20(4,5)6)16-8-7-9-17-18(16)22-23-21-17/h7-12H,1-6H3
InChIKeyKPPLSDIVOCDMKO-UHFFFAOYSA-N
XLogP5.95
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.49
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2,5-bis(2,1,3-benzothiadiazol-4-yl)phenyl]-2,1,3-benzothiadiazole
CID 132539034
4-[2-(2,1,3-benzothiadiazol-4-yl)-2-methylpropyl]-6-tert-butyl-2,1,3-benzothiadiazole
CID 146262243
2-(4-tert-butylphenyl)-6-(3,5-ditert-butylphenyl)aniline
CID 177078236
[[4-(2,1,3-benzothiadiazol-4-yl)phenyl]methylidene-λ3-iodanyl]formonitrile
CID 144923599
2,6-bis(3,5-ditert-butylphenyl)pyridine
CID 102450802
5-(2,1,3-benzothiadiazol-4-yl)-2-butyl-7-[tert-butyl(dimethyl)silyl]oxybenzo[de]isoquinoline-1,3-dione
CID 102358778
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
N-[4-(2,1,3-benzothiadiazol-4-yl)phenyl]-4-octyl-N-phenylaniline
CID 102592010
1,2-bis(3-tert-butylphenyl)benzene
CID 164767999
lithium 4-(3,5-ditert-butylphenyl)-1H-inden-1-ide
CID 22023038
1-[3,5-bis(3,5-ditert-butylphenyl)phenyl]pyrene
CID 178182217
[2-[2-[2-(3,5-ditert-butylphenyl)phenyl]phenyl]phenyl]boronic acid
CID 175206253

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole (CID 175140946) is 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole is CC(C)(C)c1cc(-c2cccc3nsnc23)cc(C(C)(C)C)c1.
What is the InChIKey of 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole?
The InChIKey is KPPLSDIVOCDMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2S/c1-19(2,3)14-10-13(11-15(12-14)20(4,5)6)16-8-7-9-17-18(16)22-23-21-17/h7-12H,1-6H3.
What are the key properties of 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole?
4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole has a molecular weight of 324.49 g/mol, XLogP of 5.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-ditert-butylphenyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 175140946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).