5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline

C76H104N4O5S — CID 158757583

IUPAC5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2scnc2c1.CC1(C)Oc2ccccc2O1.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1
InChIInChI=1S/C12H14N2.C12H16O2.C11H13NS.C9H7N.C9H10O2.C8H8O.3C5H12/c2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2)10-7-5-3-4-6-8(7)11-9;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4/h4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3;1-7H;3-6H,1-2H3;1-4H,5-6H2;3*1-4H3
InChIKeyIOGMJQSCLJJLOA-UHFFFAOYSA-N
MW1185.76 g/mol
LogP21.48
Rot. Bonds

About 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline

5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline (PubChem CID 158757583) has the molecular formula C76H104N4O5S and a molecular weight of 1185.76 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline
PubChem CID158757583
Molecular FormulaC76H104N4O5S
Molecular Weight1185.76 g/mol
Exact Mass1184.77
IUPAC Name5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2scnc2c1.CC1(C)Oc2ccccc2O1.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1
InChIInChI=1S/C12H14N2.C12H16O2.C11H13NS.C9H7N.C9H10O2.C8H8O.3C5H12/c2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2)10-7-5-3-4-6-8(7)11-9;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4/h4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3;1-7H;3-6H,1-2H3;1-4H,5-6H2;3*1-4H3
InChIKeyIOGMJQSCLJJLOA-UHFFFAOYSA-N
XLogP21.48
TPSA97.71 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001185.76
LogP ≤ 521.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline?
The IUPAC name of 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline (CID 158757583) is 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline.
What is the SMILES notation for 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline?
The canonical SMILES for 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1ccc2c(c1)OCCO2.CC(C)(C)c1ccc2nccnc2c1.CC(C)(C)c1ccc2scnc2c1.CC1(C)Oc2ccccc2O1.c1ccc2c(c1)CCO2.c1ccc2ncccc2c1.
What is the InChIKey of 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline?
The InChIKey is IOGMJQSCLJJLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2.C12H16O2.C11H13NS.C9H7N.C9H10O2.C8H8O.3C5H12/c2*1-12(2,3)9-4-5-10-11(8-9)14-7-6-13-10;1-11(2,3)8-4-5-10-9(6-8)12-7-13-10;1-2-6-9-8(4-1)5-3-7-10-9;1-9(2)10-7-5-3-4-6-8(7)11-9;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4/h4-8H,1-3H3;4-5,8H,6-7H2,1-3H3;4-7H,1-3H3;1-7H;3-6H,1-2H3;1-4H,5-6H2;3*1-4H3.
What are the key properties of 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline?
5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline has a molecular weight of 1185.76 g/mol, XLogP of 21.48, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzothiazole;6-tert-butyl-2,3-dihydro-1,4-benzodioxine;6-tert-butylquinoxaline;2,3-dihydro-1-benzofuran;2,2-dimethyl-1,3-benzodioxole;tris(2,2-dimethylpropane);quinoline is sourced from PubChem (CID 158757583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).