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2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane

C61H110N2O5S2 — CID 157074805

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane
SMILESC.C.C.C.C.C.C.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccon1.CC(C)(C)c1ccsc1
InChIInChI=1S/3C8H12O.2C8H12S.2C7H11NO.7CH4/c2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;;;;;;;/h5*4-6H,1-3H3;2*4-5H,1-3H3;7*1H4
InChIKeyACVRJHSPHPBEAZ-UHFFFAOYSA-N
MW1015.69 g/mol
LogP22.22
Rot. Bonds

About 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane

2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane (PubChem CID 157074805) has the molecular formula C61H110N2O5S2 and a molecular weight of 1015.69 g/mol. Its IUPAC name is 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane.

Molecular Properties

Compound Name2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane
PubChem CID157074805
Molecular FormulaC61H110N2O5S2
Molecular Weight1015.69 g/mol
Exact Mass1014.79
IUPAC Name2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane
SMILESC.C.C.C.C.C.C.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccon1.CC(C)(C)c1ccsc1
InChIInChI=1S/3C8H12O.2C8H12S.2C7H11NO.7CH4/c2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;;;;;;;/h5*4-6H,1-3H3;2*4-5H,1-3H3;7*1H4
InChIKeyACVRJHSPHPBEAZ-UHFFFAOYSA-N
XLogP22.22
TPSA91.48 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.69
LogP ≤ 522.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane?
The IUPAC name of 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane (CID 157074805) is 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane.
What is the SMILES notation for 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane?
The canonical SMILES for 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane is C.C.C.C.C.C.C.CC(C)(C)c1ccco1.CC(C)(C)c1cccs1.CC(C)(C)c1ccno1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccoc1.CC(C)(C)c1ccon1.CC(C)(C)c1ccsc1.
What is the InChIKey of 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane?
The InChIKey is ACVRJHSPHPBEAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C8H12O.2C8H12S.2C7H11NO.7CH4/c2*1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-8(2,3)7-4-5-9-6-7;1-8(2,3)7-5-4-6-9-7;1-7(2,3)6-4-5-9-8-6;1-7(2,3)6-4-5-8-9-6;;;;;;;/h5*4-6H,1-3H3;2*4-5H,1-3H3;7*1H4.
What are the key properties of 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane?
2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane has a molecular weight of 1015.69 g/mol, XLogP of 22.22, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylfuran;bis(3-tert-butylfuran);3-tert-butyl-1,2-oxazole;5-tert-butyl-1,2-oxazole;2-tert-butylthiophene;3-tert-butylthiophene;methane is sourced from PubChem (CID 157074805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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