1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)

C89H120N6O2S — CID 167581889

IUPAC1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1cccc2scnc12.Cc1cc(C(C)(C)C)c2occc2c1.Cn1ccc2cccc(C(C)(C)C)c21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.c1ccc2occc2c1
InChIInChI=1S/C13H17N.C13H16O.C11H14N2.C11H13NS.2C9H9N.C8H6O.3C5H12/c1-13(2,3)11-7-5-6-10-8-9-14(4)12(10)11;1-9-7-10-5-6-14-12(10)11(8-9)13(2,3)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4/h5-9H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;4-7H,1-3H3;2*2-7H,1H3;1-6H;3*1-4H3
InChIKeyHGYBTMKIGQABMS-UHFFFAOYSA-N
MW1338.05 g/mol
LogP25.25
Rot. Bonds

About 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)

1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole) (PubChem CID 167581889) has the molecular formula C89H120N6O2S and a molecular weight of 1338.05 g/mol. Its IUPAC name is 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole).

Molecular Properties

Compound Name1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)
PubChem CID167581889
Molecular FormulaC89H120N6O2S
Molecular Weight1338.05 g/mol
Exact Mass1336.92
IUPAC Name1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)
SMILESCC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1cccc2scnc12.Cc1cc(C(C)(C)C)c2occc2c1.Cn1ccc2cccc(C(C)(C)C)c21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.c1ccc2occc2c1
InChIInChI=1S/C13H17N.C13H16O.C11H14N2.C11H13NS.2C9H9N.C8H6O.3C5H12/c1-13(2,3)11-7-5-6-10-8-9-14(4)12(10)11;1-9-7-10-5-6-14-12(10)11(8-9)13(2,3)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4/h5-9H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;4-7H,1-3H3;2*2-7H,1H3;1-6H;3*1-4H3
InChIKeyHGYBTMKIGQABMS-UHFFFAOYSA-N
XLogP25.25
TPSA78.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001338.05
LogP ≤ 525.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)?
The IUPAC name of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole) (CID 167581889) is 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole).
What is the SMILES notation for 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)?
The canonical SMILES for 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole) is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1cccc2scnc12.Cc1cc(C(C)(C)C)c2occc2c1.Cn1ccc2cccc(C(C)(C)C)c21.Cn1ccc2ccccc21.Cn1ccc2ccccc21.c1ccc2occc2c1.
What is the InChIKey of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)?
The InChIKey is HGYBTMKIGQABMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N.C13H16O.C11H14N2.C11H13NS.2C9H9N.C8H6O.3C5H12/c1-13(2,3)11-7-5-6-10-8-9-14(4)12(10)11;1-9-7-10-5-6-14-12(10)11(8-9)13(2,3)4;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)12-7-13-9;2*1-10-7-6-8-4-2-3-5-9(8)10;1-2-4-8-7(3-1)5-6-9-8;3*1-5(2,3)4/h5-9H,1-4H3;5-8H,1-4H3;4-6H,7H2,1-3H3;4-7H,1-3H3;2*2-7H,1H3;1-6H;3*1-4H3.
What are the key properties of 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole)?
1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole) has a molecular weight of 1338.05 g/mol, XLogP of 25.25, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzofuran;4-tert-butyl-2H-benzimidazole;4-tert-butyl-1,3-benzothiazole;7-tert-butyl-5-methyl-1-benzofuran;7-tert-butyl-1-methylindole;tris(2,2-dimethylpropane);bis(1-methylindole) is sourced from PubChem (CID 167581889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).