6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane

C130H165N13O9S2 — CID 159704084

IUPAC6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane
SMILESC.CC(C)(C)c1ccc2[nH]c(=O)ccc2c1.CC(C)(C)c1ccc2[nH]c(=O)sc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CCC(=O)N2.CC(C)(C)c1ccc2c(c1)CS(=O)(=O)N2.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C13H17NO.C13H15NO.3C12H15NO.C12H15N.2C11H14N2.C11H15NO2S.C11H13NOS.C11H13NO.CH4/c2*1-13(2,3)10-5-6-11-9(8-10)4-7-12(15)14-11;3*1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-4-5-10-8(6-9)7-15(13,14)12-10;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;/h5-6,8H,4,7H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);3*4-6H,7H2,1-3H3,(H,13,14);4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13);4-6,12H,7H2,1-3H3;4-6H,1-3H3,(H,12,13);4-7H,1-3H3;1H4
InChIKeyMXZJGCHLNKWEQP-UHFFFAOYSA-N
MW2117.97 g/mol
LogP31.20
Rot. Bonds

About 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane

6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane (PubChem CID 159704084) has the molecular formula C130H165N13O9S2 and a molecular weight of 2117.97 g/mol. Its IUPAC name is 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane.

Molecular Properties

Compound Name6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane
PubChem CID159704084
Molecular FormulaC130H165N13O9S2
Molecular Weight2117.97 g/mol
Exact Mass2116.23
IUPAC Name6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane
SMILESC.CC(C)(C)c1ccc2[nH]c(=O)ccc2c1.CC(C)(C)c1ccc2[nH]c(=O)sc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CCC(=O)N2.CC(C)(C)c1ccc2c(c1)CS(=O)(=O)N2.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncoc2c1
InChIInChI=1S/C13H17NO.C13H15NO.3C12H15NO.C12H15N.2C11H14N2.C11H15NO2S.C11H13NOS.C11H13NO.CH4/c2*1-13(2,3)10-5-6-11-9(8-10)4-7-12(15)14-11;3*1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-4-5-10-8(6-9)7-15(13,14)12-10;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;/h5-6,8H,4,7H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);3*4-6H,7H2,1-3H3,(H,13,14);4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13);4-6,12H,7H2,1-3H3;4-6H,1-3H3,(H,12,13);4-7H,1-3H3;1H4
InChIKeyMXZJGCHLNKWEQP-UHFFFAOYSA-N
XLogP31.20
TPSA327.47 Ų
H-Bond Donors10
H-Bond Acceptors13
Rotatable Bonds
Heavy Atoms154
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002117.97
LogP ≤ 531.20
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1013

Analyze 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane?
The IUPAC name of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane (CID 159704084) is 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane.
What is the SMILES notation for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane?
The canonical SMILES for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane is C.CC(C)(C)c1ccc2[nH]c(=O)ccc2c1.CC(C)(C)c1ccc2[nH]c(=O)sc2c1.CC(C)(C)c1ccc2[nH]ccc2c1.CC(C)(C)c1ccc2[nH]ncc2c1.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CC(=O)N2.CC(C)(C)c1ccc2c(c1)CCC(=O)N2.CC(C)(C)c1ccc2c(c1)CS(=O)(=O)N2.CC(C)(C)c1ccc2nc[nH]c2c1.CC(C)(C)c1ccc2ncoc2c1.
What is the InChIKey of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane?
The InChIKey is MXZJGCHLNKWEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO.C13H15NO.3C12H15NO.C12H15N.2C11H14N2.C11H15NO2S.C11H13NOS.C11H13NO.CH4/c2*1-13(2,3)10-5-6-11-9(8-10)4-7-12(15)14-11;3*1-12(2,3)9-4-5-10-8(6-9)7-11(14)13-10;1-12(2,3)10-4-5-11-9(8-10)6-7-13-11;1-11(2,3)9-4-5-10-8(6-9)7-12-13-10;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)9-4-5-10-8(6-9)7-15(13,14)12-10;1-11(2,3)7-4-5-8-9(6-7)14-10(13)12-8;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;/h5-6,8H,4,7H2,1-3H3,(H,14,15);4-8H,1-3H3,(H,14,15);3*4-6H,7H2,1-3H3,(H,13,14);4-8,13H,1-3H3;2*4-7H,1-3H3,(H,12,13);4-6,12H,7H2,1-3H3;4-6H,1-3H3,(H,12,13);4-7H,1-3H3;1H4.
What are the key properties of 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane?
6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane has a molecular weight of 2117.97 g/mol, XLogP of 31.20, 0 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1H-benzimidazole;6-tert-butyl-3H-1,3-benzothiazol-2-one;6-tert-butyl-1,3-benzoxazole;5-tert-butyl-1,3-dihydro-2,1-benzothiazole 2,2-dioxide;tris(5-tert-butyl-1,3-dihydroindol-2-one);6-tert-butyl-3,4-dihydro-1H-quinolin-2-one;5-tert-butyl-1H-indazole;5-tert-butyl-1H-indole;6-tert-butyl-1H-quinolin-2-one;methane is sourced from PubChem (CID 159704084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).