2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine

C85H110N6O3S — CID 158638734

IUPAC2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;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(n1)OCO2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1
InChIInChI=1S/2C12H15N.C12H14O.C12H14S.C10H13NO2.3C9H13N/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;1-10(2,3)8-5-4-7-9(11-8)13-6-12-7;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;4-5H,6H2,1-3H3;3*4-7H,1-3H3
InChIKeyIACIUXBXRIHIDS-UHFFFAOYSA-N
MW1295.92 g/mol
LogP24.10
Rot. Bonds

About 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine

2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine (PubChem CID 158638734) has the molecular formula C85H110N6O3S and a molecular weight of 1295.92 g/mol. Its IUPAC name is 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine.

Molecular Properties

Compound Name2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine
PubChem CID158638734
Molecular FormulaC85H110N6O3S
Molecular Weight1295.92 g/mol
Exact Mass1294.84
IUPAC Name2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;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(n1)OCO2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1
InChIInChI=1S/2C12H15N.C12H14O.C12H14S.C10H13NO2.3C9H13N/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;1-10(2,3)8-5-4-7-9(11-8)13-6-12-7;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;4-5H,6H2,1-3H3;3*4-7H,1-3H3
InChIKeyIACIUXBXRIHIDS-UHFFFAOYSA-N
XLogP24.10
TPSA114.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001295.92
LogP ≤ 524.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The IUPAC name of 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine (CID 158638734) is 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;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 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The canonical SMILES for 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;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(n1)OCO2.CC(C)(C)c1ccccn1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.
What is the InChIKey of 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
The InChIKey is IACIUXBXRIHIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H15N.C12H14O.C12H14S.C10H13NO2.3C9H13N/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;1-10(2,3)8-5-4-7-9(11-8)13-6-12-7;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;4-5H,6H2,1-3H3;3*4-7H,1-3H3.
What are the key properties of 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine?
2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine has a molecular weight of 1295.92 g/mol, XLogP of 24.10, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;5-tert-butyl-[1,3]dioxolo[4,5-b]pyridine;2-tert-butyl-1H-indole;3-tert-butyl-1H-indole;2-tert-butylpyridine;3-tert-butylpyridine;4-tert-butylpyridine is sourced from PubChem (CID 158638734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).