1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene

C84H140N6O2S2 — CID 158188944

IUPAC1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C14H22.C13H21N.C12H20N2.C12H20O.C12H20S.C11H19NS.C10H18N2O/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h7-10H,1-6H3;7-9H,1-6H3;7-8H,1-6H3;2*7-8H,1-6H3;7H,1-6H3;1-6H3
InChIKeyFZMRTXAQCYSQAW-UHFFFAOYSA-N
MW1330.22 g/mol
LogP25.65
Rot. Bonds

About 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene

1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene (PubChem CID 158188944) has the molecular formula C84H140N6O2S2 and a molecular weight of 1330.22 g/mol. Its IUPAC name is 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene.

Molecular Properties

Compound Name1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene
PubChem CID158188944
Molecular FormulaC84H140N6O2S2
Molecular Weight1330.22 g/mol
Exact Mass1329.05
IUPAC Name1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene
SMILESCC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1nnc(C(C)(C)C)o1
InChIInChI=1S/C14H22.C13H21N.C12H20N2.C12H20O.C12H20S.C11H19NS.C10H18N2O/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h7-10H,1-6H3;7-9H,1-6H3;7-8H,1-6H3;2*7-8H,1-6H3;7H,1-6H3;1-6H3
InChIKeyFZMRTXAQCYSQAW-UHFFFAOYSA-N
XLogP25.65
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001330.22
LogP ≤ 525.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene?
The IUPAC name of 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene (CID 158188944) is 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene.
What is the SMILES notation for 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene?
The canonical SMILES for 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene is CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccc(C(C)(C)C)s1.CC(C)(C)c1cnc(C(C)(C)C)cn1.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)(C)c1nnc(C(C)(C)C)o1.
What is the InChIKey of 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene?
The InChIKey is FZMRTXAQCYSQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22.C13H21N.C12H20N2.C12H20O.C12H20S.C11H19NS.C10H18N2O/c1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;1-11(2,3)9-7-14-10(8-13-9)12(4,5)6;2*1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-9(2,3)7-11-12-8(13-7)10(4,5)6/h7-10H,1-6H3;7-9H,1-6H3;7-8H,1-6H3;2*7-8H,1-6H3;7H,1-6H3;1-6H3.
What are the key properties of 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene?
1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene has a molecular weight of 1330.22 g/mol, XLogP of 25.65, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylbenzene;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3,4-oxadiazole;2,5-ditert-butylpyrazine;2,5-ditert-butylpyridine;2,5-ditert-butyl-1,3-thiazole;2,5-ditert-butylthiophene is sourced from PubChem (CID 158188944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).