5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine

C86H111N5O3S — CID 158411655

IUPAC5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1
InChIInChI=1S/2C12H15N.C12H14O.C12H14S.C11H14O2.3C9H13N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;3*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h2*4-8,13H,1-3H3;2*4-8H,1-3H3;4-6H,7H2,1-3H3;3*4-7H,1-3H3
InChIKeyGZJSQPTVWRLQTL-UHFFFAOYSA-N
MW1294.93 g/mol
LogP24.71
Rot. Bonds

About 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine

5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine (PubChem CID 158411655) has the molecular formula C86H111N5O3S and a molecular weight of 1294.93 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine.

Molecular Properties

Compound Name5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
PubChem CID158411655
Molecular FormulaC86H111N5O3S
Molecular Weight1294.93 g/mol
Exact Mass1293.84
IUPAC Name5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
SMILESCC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1
InChIInChI=1S/2C12H15N.C12H14O.C12H14S.C11H14O2.3C9H13N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;3*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h2*4-8,13H,1-3H3;2*4-8H,1-3H3;4-6H,7H2,1-3H3;3*4-7H,1-3H3
InChIKeyGZJSQPTVWRLQTL-UHFFFAOYSA-N
XLogP24.71
TPSA101.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001294.93
LogP ≤ 524.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine with MolForge

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Launch Full Analysis

Related Compounds

4-tert-butyl-1,3-benzodioxole;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-5-fluoro-1-benzofuran;7-tert-butyl-1H-indole;2-tert-butyl-5-methylfuran;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole;2-tert-butyl-5-(trifluoromethyl)furan;4-tert-butyl-2-(trifluoromethyl)thiophene
CID 159644134
[1-(1,3-Benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-2-ylthiophen-2-yl)methanone
CID 21022405
[1-(1,3-Benzodioxol-5-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(5-pyridin-3-ylthiophen-2-yl)methanone
CID 21022406
3-[2-(1,2-Dihydropyridin-6-yl)phenyl]-9-phenyl-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 118438845
1-[6-(1-benzofuran-2-yl)-7-(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-1,3-benzodioxol-5-yl]isoquinoline
CID 141220279
4-(1-benzofuran-2-yl)-3,3-bis(1-benzothiophen-2-yl)-2-(1H-indol-2-yl)-5-(1H-pyrrol-2-yl)indole
CID 141303198
9H-carbazole;3-dibenzofuran-2-yl-5-(8-dibenzothiophen-4-yldibenzofuran-2-yl)pyridine
CID 144548905
benzene;bis(1,1'-biphenyl);9H-carbazole;dibenzofuran;dibenzothiophene;ethane;9H-fluorene;fluoren-9-one;methane;molecular hydrogen;naphthalene;propane;heptakis(pyridine);quinoline;toluene
CID 157078199
1-benzofuran;1-benzothiophene;5,6-dihydro-4H-1,3-thiazine;1,4-dioxane;1,4-dithiane;ethane;1H-indole;indolizine;thiomorpholine
CID 157124936
1-benzofuran;1-benzothiophene;cyclopentane;ethane;1H-indole;octakis(2-methylpropane);oxane;propan-2-ylcyclopropane;pyrrolidine;1,2,3,4-tetrahydroquinoline;thiophene;2,2,3-trimethylbutane
CID 157179621
2-[2-[8-[3-(1-benzofuran-2-yl)-1-benzothiophen-2-yl]benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]-1-benzofuran;2-[8-(1H-indol-2-yl)benzo[a]tetracen-13-yl]-1H-indole;7-[2-[8-(3-quinolin-7-yl-1-benzothiophen-2-yl)benzo[a]tetracen-13-yl]-1-benzothiophen-3-yl]quinoline
CID 157209144
1,3-Benzodioxole;1-benzofuran;1-benzothiophene;cumene;dibenzofuran;2,3-dihydro-1,4-benzodioxine;2,3-dihydro-1-benzofuran;ethane;furan;isoquinoline;dodecakis(2-methylpropane);naphthalene;propan-2-ylcyclohexane;pyridine;quinoline;thiophene
CID 157267145

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine (CID 158411655) is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine.
What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine is CC(C)(C)c1c[nH]c2ccccc12.CC(C)(C)c1cc2ccccc2[nH]1.CC(C)(C)c1cc2ccccc2o1.CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.
What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The InChIKey is GZJSQPTVWRLQTL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15N.C12H14O.C12H14S.C11H14O2.3C9H13N/c1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;3*1-12(2,3)11-8-9-6-4-5-7-10(9)13-11;1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8;1-9(2,3)8-6-4-5-7-10-8/h2*4-8,13H,1-3H3;2*4-8H,1-3H3;4-6H,7H2,1-3H3;3*4-7H,1-3H3.
What are the key properties of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine has a molecular weight of 1294.93 g/mol, XLogP of 24.71, 0 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine is sourced from PubChem (CID 158411655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).