5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline

C65H76N2O3S — CID 159778274

About 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline

5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline (PubChem CID 159778274) has the molecular formula C65H76N2O3S and a molecular weight of 965.40 g/mol. Its IUPAC name is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline.

Molecular Properties

• Compound Name: 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline
• PubChem CID: 159778274
• Molecular Formula: C65H76N2O3S
• Molecular Weight: 965.40 g/mol
• Exact Mass: 964.56
• IUPAC Name: 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline
• SMILES: CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1cncc2ccccc12
• InChI: InChI=1S/C16H18O.2C13H15N.C12H14S.C11H14O2/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;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/h4-12H,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3
• InChIKey: NHAIGCUFYXQGHU-UHFFFAOYSA-N
• XLogP: 18.75
• TPSA: 53.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.40
LogP ≤ 5	18.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline?

The IUPAC name of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline (CID 159778274) is 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline.

What is the SMILES notation for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline?

The canonical SMILES for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline is CC(C)(C)c1cc2ccccc2s1.CC(C)(C)c1ccc(Oc2ccccc2)cc1.CC(C)(C)c1ccc2c(c1)OCO2.CC(C)(C)c1cnc2ccccc2c1.CC(C)(C)c1cncc2ccccc12.

What is the InChIKey of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline?

The InChIKey is NHAIGCUFYXQGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O.2C13H15N.C12H14S.C11H14O2/c1-16(2,3)13-9-11-15(12-10-13)17-14-7-5-4-6-8-14;1-13(2,3)11-8-10-6-4-5-7-12(10)14-9-11;1-13(2,3)12-9-14-8-10-6-4-5-7-11(10)12;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/h4-12H,1-3H3;2*4-9H,1-3H3;4-8H,1-3H3;4-6H,7H2,1-3H3.

What are the key properties of 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline?

5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline has a molecular weight of 965.40 g/mol, XLogP of 18.75, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-1,3-benzodioxole;2-tert-butyl-1-benzothiophene;4-tert-butylisoquinoline;1-tert-butyl-4-phenoxybenzene;3-tert-butylquinoline is sourced from PubChem (CID 159778274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).