5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline

C95H116F2N8O5S — CID 169429330

IUPAC5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline
SMILESCC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2nc(N)sc2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1cccc2ncccc12.Cn1cc2cccc(C(C)(C)C)c2n1
InChIInChI=1S/2C13H15N.C12H16N2.C12H14N2.C12H16O.C11H12F2O2.C11H14N2S.C11H14O2/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-12(2,3)10-7-5-6-9-8-14(4)13-11(9)10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,12,13);4-6H,7H2,1-3H3
InChIKeyQWDPDJQGXGTJJO-UHFFFAOYSA-N
MW1520.09 g/mol
LogP24.98
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline

5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline (PubChem CID 169429330) has the molecular formula C95H116F2N8O5S and a molecular weight of 1520.09 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline
PubChem CID169429330
Molecular FormulaC95H116F2N8O5S
Molecular Weight1520.09 g/mol
Exact Mass1518.88
IUPAC Name5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline
SMILESCC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2nc(N)sc2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1cccc2ncccc12.Cn1cc2cccc(C(C)(C)C)c2n1
InChIInChI=1S/2C13H15N.C12H16N2.C12H14N2.C12H16O.C11H12F2O2.C11H14N2S.C11H14O2/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-12(2,3)10-7-5-6-9-8-14(4)13-11(9)10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,12,13);4-6H,7H2,1-3H3
InChIKeyQWDPDJQGXGTJJO-UHFFFAOYSA-N
XLogP24.98
TPSA154.44 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001520.09
LogP ≤ 524.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline with MolForge

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Launch Full Analysis

Related Compounds

6-propan-2-yl-1H-benzimidazole;5-propan-2-yl-1,3-benzodioxole;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine;5-propan-2-yl-1H-indazole;6-propan-2-yl-1H-indazole;2-propan-2-ylquinoline;6-propan-2-ylquinoline;7-propan-2-ylquinoline
CID 157759875
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline
CID 158114675
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butyl-1H-isoindole;6-tert-butylquinoline;6-tert-butylquinoxaline;6-propan-2-yl-1,3-benzothiazole
CID 158325406
5-Tert-butyl-1,3-benzodioxole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;5-tert-butylisoquinoline;8-tert-butylisoquinoline;4-tert-butyl-1,8-naphthyridine;3-tert-butylpyrazolo[1,5-a]pyridine;7-tert-butylpyrido[2,3-b]pyrazine;4-tert-butylquinoline;5-tert-butylquinoline;6-tert-butylquinoxaline;3-tert-butylthieno[2,3-b]pyridine;7-methyl-1,3-benzothiazole;6-methylthieno[2,3-d][1,3]thiazole
CID 158830485
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;4-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;1-tert-butylnaphthalene;3-tert-butylpyrazolo[1,5-a]pyridine;8-tert-butylpyrido[2,3-b]pyrazine;5-tert-butylquinoxaline;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole
CID 160599467
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;4-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;1-tert-butylnaphthalene;3-tert-butylpyrazolo[1,5-a]pyridine;8-tert-butylpyrido[2,3-b]pyrazine;5-tert-butylquinoxaline;3-tert-butylthieno[2,3-b]pyridine;2,3-dihydro-1,4-benzodioxine;2-methylpropane;6-methylthieno[2,3-d][1,3]thiazole
CID 160914272
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;4-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;3-tert-butylpyrazolo[1,5-a]pyridine;3-tert-butylthieno[2,3-b]pyridine;6-tert-butylthieno[2,3-d][1,3]thiazole
CID 161209026
6-tert-butyl-1H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;7-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;7-tert-butylimidazo[1,2-a]pyridine;4-tert-butyl-1H-indazole;4-tert-butyl-1H-indole;5-tert-butyl-1H-indole;1-tert-butylnaphthalene;3-tert-butylpyrazolo[1,5-a]pyridine;8-tert-butylpyrido[2,3-b]pyrazine;5-tert-butylquinoxaline;3-tert-butylthieno[2,3-b]pyridine;6-methylthieno[2,3-d][1,3]thiazole
CID 161327030
5-tert-butyl-2,1,3-benzothiadiazole;5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylimidazo[1,2-a]pyridine;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;5-tert-butyl-3H-indole;6-tert-butylquinoline;6-tert-butylquinoxaline;methane;6-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1H-isoindole
CID 161675188

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline (CID 169429330) is 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline is CC(C)(C)c1ccc2c(c1)CCO2.CC(C)(C)c1ccc2c(c1)OC(F)(F)O2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2nc(N)sc2c1.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1cccc2cnccc12.CC(C)(C)c1cccc2ncccc12.Cn1cc2cccc(C(C)(C)C)c2n1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline?
The InChIKey is QWDPDJQGXGTJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H15N.C12H16N2.C12H14N2.C12H16O.C11H12F2O2.C11H14N2S.C11H14O2/c1-13(2,3)11-7-4-8-12-10(11)6-5-9-14-12;1-13(2,3)12-6-4-5-10-9-14-8-7-11(10)12;1-12(2,3)10-7-5-6-9-8-14(4)13-11(9)10;1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-10(2,3)7-4-5-8-9(6-7)15-11(12,13)14-8;1-11(2,3)7-4-5-8-9(6-7)14-10(12)13-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9/h2*4-9H,1-3H3;5-8H,1-4H3;4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-6H,1-3H3;4-6H,1-3H3,(H2,12,13);4-6H,7H2,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline?
5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline has a molecular weight of 1520.09 g/mol, XLogP of 24.98, 0 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazol-2-amine;5-tert-butyl-2,2-difluoro-1,3-benzodioxole;5-tert-butyl-2,3-dihydro-1-benzofuran;5-tert-butylisoquinoline;7-tert-butyl-2-methylindazole;5-tert-butylquinoline;6-tert-butylquinoxaline is sourced from PubChem (CID 169429330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).