2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene

C133H225N9O2S2 — CID 161104982

IUPAC2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
SMILESCC(C)(C)c1c[nH]c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)[nH]1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cccc(C(C)(C)C)n1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cncc(C(C)(C)C)c1.CC(C)(C)c1coc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)c1
InChIInChI=1S/3C13H21N.2C12H21N.2C12H20O.2C12H20S.2C11H20N2/c1-12(2,3)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-10(2,3)8-7-12-9(13-8)11(4,5)6/h3*7-9H,1-6H3;2*7-8,13H,1-6H3;4*7-8H,1-6H3;2*7H,1-6H3,(H,12,13)
InChIKeyUIXXIJRFAPGCCL-UHFFFAOYSA-N
MW2046.46 g/mol
LogP40.69
Rot. Bonds

About 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene

2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene (PubChem CID 161104982) has the molecular formula C133H225N9O2S2 and a molecular weight of 2046.46 g/mol. Its IUPAC name is 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene.

Molecular Properties

Compound Name2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
PubChem CID161104982
Molecular FormulaC133H225N9O2S2
Molecular Weight2046.46 g/mol
Exact Mass2044.72
IUPAC Name2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene
SMILESCC(C)(C)c1c[nH]c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)[nH]1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cccc(C(C)(C)C)n1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cncc(C(C)(C)C)c1.CC(C)(C)c1coc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)c1
InChIInChI=1S/3C13H21N.2C12H21N.2C12H20O.2C12H20S.2C11H20N2/c1-12(2,3)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-10(2,3)8-7-12-9(13-8)11(4,5)6/h3*7-9H,1-6H3;2*7-8,13H,1-6H3;4*7-8H,1-6H3;2*7H,1-6H3,(H,12,13)
InChIKeyUIXXIJRFAPGCCL-UHFFFAOYSA-N
XLogP40.69
TPSA153.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms146
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002046.46
LogP ≤ 540.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
The IUPAC name of 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene (CID 161104982) is 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene.
What is the SMILES notation for 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
The canonical SMILES for 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene is CC(C)(C)c1c[nH]c(C(C)(C)C)c1.CC(C)(C)c1ccc(C(C)(C)C)[nH]1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cccc(C(C)(C)C)n1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cnc(C(C)(C)C)[nH]1.CC(C)(C)c1cncc(C(C)(C)C)c1.CC(C)(C)c1coc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
The InChIKey is UIXXIJRFAPGCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C13H21N.2C12H21N.2C12H20O.2C12H20S.2C11H20N2/c1-12(2,3)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-8-7-9-11(14-10)13(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-11(2,3)9-7-10(13-8-9)12(4,5)6;1-11(2,3)9-7-8-10(13-9)12(4,5)6;2*1-10(2,3)8-7-12-9(13-8)11(4,5)6/h3*7-9H,1-6H3;2*7-8,13H,1-6H3;4*7-8H,1-6H3;2*7H,1-6H3,(H,12,13).
What are the key properties of 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene?
2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene has a molecular weight of 2046.46 g/mol, XLogP of 40.69, 0 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butylfuran;2,5-ditert-butylfuran;bis(2,5-ditert-butyl-1H-imidazole);2,4-ditert-butylpyridine;2,6-ditert-butylpyridine;3,5-ditert-butylpyridine;2,4-ditert-butyl-1H-pyrrole;2,5-ditert-butyl-1H-pyrrole;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene is sourced from PubChem (CID 161104982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).