4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane

C93H152N6O3S2Se — CID 161422983

IUPAC4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)=NCN=2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc[se]1.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1
InChIInChI=1S/2C11H14N2.C11H13NS.C11H14O2.C9H13N.C8H12O.C8H12S.C8H12Se.8C2H6/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-6-4-5-7-10-8;3*1-8(2,3)7-5-4-6-9-7;8*1-2/h2*4-6H,7H2,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;8*1-2H3
InChIKeyVWZFTRCWQOFGKH-UHFFFAOYSA-N
MW1545.37 g/mol
LogP26.95
Rot. Bonds

About 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane

4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane (PubChem CID 161422983) has the molecular formula C93H152N6O3S2Se and a molecular weight of 1545.37 g/mol. Its IUPAC name is 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane.

Molecular Properties

Compound Name4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane
PubChem CID161422983
Molecular FormulaC93H152N6O3S2Se
Molecular Weight1545.37 g/mol
Exact Mass1545.05
IUPAC Name4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)=NCN=2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc[se]1.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1
InChIInChI=1S/2C11H14N2.C11H13NS.C11H14O2.C9H13N.C8H12O.C8H12S.C8H12Se.8C2H6/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-6-4-5-7-10-8;3*1-8(2,3)7-5-4-6-9-7;8*1-2/h2*4-6H,7H2,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;8*1-2H3
InChIKeyVWZFTRCWQOFGKH-UHFFFAOYSA-N
XLogP26.95
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001545.37
LogP ≤ 526.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane with MolForge

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Launch Full Analysis

Related Compounds

3-(2-Cyclopropyloxy-5-propan-2-ylphenyl)pyridine;2,2-difluoro-5-propan-2-yl-1,3-benzodioxole;2-methoxy-6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;6-propan-2-yl-1-benzofuran;5-propan-2-yl-2,3-dihydro-1-benzofuran;6-propan-2-yl-8-(trifluoromethyl)quinoline
CID 160961000
4-Tert-butyl-1-benzofuran;4-tert-butyl-1,3-benzothiazole;4-tert-butyl-1-benzothiophene;4-tert-butylthieno[2,3-b]pyridine;ethane
CID 158430824
5-propan-2-yl-1,3-benzodioxole;2-propan-2-ylfuran;3-propan-2-yl-1H-indole;4-(4-propan-2-ylphenyl)thiadiazole;4-propan-2-ylpyridine;3-propan-2-yl-1H-pyrrole;3-propan-2-ylthiophene;5-propan-2-yl-4H-triazole
CID 159813572
Tert-butylbenzene;5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1,3-benzothiazole;5-tert-butyl-2,3-dihydro-1-benzofuran;2-tert-butyl-6-methylpyridine;2-tert-butyl-1,3-thiazole;ethane
CID 159844710
1-Methyl-5-propan-2-ylindazole;5-propan-2-yl-1,3-benzodioxole;5-propan-2-yl-1-benzofuran;5-propan-2-yl-1,3-benzothiazole;6-propan-2-yl-1,3-benzothiazole;5-propan-2-yl-1-benzothiophene;6-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 160215154
4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;bis(2-tert-butylthiophene);ethane
CID 160284115
5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;styrene
CID 160543492
5-ethenyl-1,3-benzodioxole;3-ethenyl-1-benzothiophene;2-ethenylfuran;3-ethenyl-1H-indole;2-ethenylpyridine;2-ethenyl-1,3-thiazole;methane;styrene
CID 161509020
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

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane?
The IUPAC name of 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane (CID 161422983) is 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane.
What is the SMILES notation for 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane?
The canonical SMILES for 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane is CC.CC.CC.CC.CC.CC.CC.CC.CC(C)(C)c1ccc2c(c1)=NCN=2.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1ccc2ncsc2c1.CC(C)(C)c1ccc[se]1.CC(C)(C)c1cccc2c1=NCN=2.CC(C)(C)c1ccccn1.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.
What is the InChIKey of 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane?
The InChIKey is VWZFTRCWQOFGKH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H14N2.C11H13NS.C11H14O2.C9H13N.C8H12O.C8H12S.C8H12Se.8C2H6/c1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-11(2,3)8-5-4-6-9-10(8)13-7-12-9;2*1-11(2,3)8-4-5-9-10(6-8)13-7-12-9;1-9(2,3)8-6-4-5-7-10-8;3*1-8(2,3)7-5-4-6-9-7;8*1-2/h2*4-6H,7H2,1-3H3;4-7H,1-3H3;4-6H,7H2,1-3H3;4-7H,1-3H3;3*4-6H,1-3H3;8*1-2H3.
What are the key properties of 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane?
4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane has a molecular weight of 1545.37 g/mol, XLogP of 26.95, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2H-benzimidazole;5-tert-butyl-2H-benzimidazole;5-tert-butyl-1,3-benzodioxole;6-tert-butyl-1,3-benzothiazole;2-tert-butylfuran;2-tert-butylpyridine;2-tert-butylselenophene;2-tert-butylthiophene;ethane is sourced from PubChem (CID 161422983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).