3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline

C83H108N8O2S — CID 159088174

About 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline

3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline (PubChem CID 159088174) has the molecular formula C83H108N8O2S and a molecular weight of 1281.90 g/mol. Its IUPAC name is 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline.

Molecular Properties

• Compound Name: 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline
• PubChem CID: 159088174
• Molecular Formula: C83H108N8O2S
• Molecular Weight: 1281.90 g/mol
• Exact Mass: 1280.83
• IUPAC Name: 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline
• SMILES: CC(C)(C)C1C=NN=C1.CC(C)(C)C1CC1.CC(C)(C)c1c[nH]c(=O)c2ccccc12.CC(C)(C)c1cccc2nonc12.CC(C)(C)c1ccccn1.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)c1cccc2cnccc12
• InChI: InChI=1S/C13H15NO.C13H15N.C12H13N.C12H14S.C10H12N2O.C9H13N.C7H12N2.C7H14/c1-13(2,3)11-8-14-12(15)10-7-5-4-6-9(10)11;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)7-5-4-6-8-9(7)12-13-11-8;1-9(2,3)8-6-4-5-7-10-8;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-6/h4-8H,1-3H3,(H,14,15);4-9H,1-3H3;3-9H,1-2H3;4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;6H,4-5H2,1-3H3
• InChIKey: KBSHQSPCKMVXDL-UHFFFAOYSA-N
• XLogP: 22.98
• TPSA: 135.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1281.90
LogP ≤ 5	22.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline?

The IUPAC name of 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline (CID 159088174) is 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline.

What is the SMILES notation for 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline?

The canonical SMILES for 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline is CC(C)(C)C1C=NN=C1.CC(C)(C)C1CC1.CC(C)(C)c1c[nH]c(=O)c2ccccc12.CC(C)(C)c1cccc2nonc12.CC(C)(C)c1ccccn1.CC(C)(C)c1cncc2ccccc12.CC(C)(C)c1csc2ccccc12.CC(C)c1cccc2cnccc12.

What is the InChIKey of 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline?

The InChIKey is KBSHQSPCKMVXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO.C13H15N.C12H13N.C12H14S.C10H12N2O.C9H13N.C7H12N2.C7H14/c1-13(2,3)11-8-14-12(15)10-7-5-4-6-9(10)11;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;1-9(2)11-5-3-4-10-8-13-7-6-12(10)11;1-12(2,3)10-8-13-11-7-5-4-6-9(10)11;1-10(2,3)7-5-4-6-8-9(7)12-13-11-8;1-9(2,3)8-6-4-5-7-10-8;1-7(2,3)6-4-8-9-5-6;1-7(2,3)6-4-5-6/h4-8H,1-3H3,(H,14,15);4-9H,1-3H3;3-9H,1-2H3;4-8H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;6H,4-5H2,1-3H3.

What are the key properties of 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline?

3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline has a molecular weight of 1281.90 g/mol, XLogP of 22.98, 1 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-benzothiophene;4-tert-butyl-2,1,3-benzoxadiazole;tert-butylcyclopropane;4-tert-butylisoquinoline;4-tert-butyl-2H-isoquinolin-1-one;4-tert-butyl-4H-pyrazole;2-tert-butylpyridine;5-propan-2-ylisoquinoline is sourced from PubChem (CID 159088174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).