1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)

C257H418F6N16O3S2 — CID 157270098

About 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)

1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole) (PubChem CID 157270098) has the molecular formula C257H418F6N16O3S2 and a molecular weight of 3958.40 g/mol. Its IUPAC name is 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole).

Molecular Properties

• Compound Name: 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)
• PubChem CID: 157270098
• Molecular Formula: C257H418F6N16O3S2
• Molecular Weight: 3958.40 g/mol
• Exact Mass: 3955.24
• IUPAC Name: 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)
• SMILES: CC(C)(C)C1=CN=C(C(C)(C)C)C1.CC(C)(C)C1=NN=C(C(C)(C)C)C1.CC(C)(C)c1c(F)c(F)c(C(C)(C)C)c(F)c1F.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(O)c1.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)c1ccc2cc(C(C)(C)C)ccc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnnn1C(C)(C)C.CC(C)(C)c1cnnn1C(C)(C)C.CC(C)(C)c1coc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1C(C)(C)C
• InChI: InChI=1S/C18H24.C16H26.C15H24.C14H18F4.2C14H21F.C14H22O.2C14H22.C13H21N.C12H21N.2C12H20O.2C12H20S.C11H20N2.4C10H19N3/c1-17(2,3)15-9-7-14-12-16(18(4,5)6)10-8-13(14)11-15;1-11-9-13(15(3,4)5)10-12(2)14(11)16(6,7)8;1-11-10-12(14(2,3)4)8-9-13(11)15(5,6)7;1-13(2,3)7-9(15)11(17)8(14(4,5)6)12(18)10(7)16;3*1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;2*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;1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-9(2,3)8-7-13(12-11-8)10(4,5)6;2*1-9(2,3)8-7-11-12-13(8)10(4,5)6/h7-12H,1-6H3;9-10H,1-8H3;8-10H,1-7H3;1-6H3;2*7-9H,1-6H3;7-9,15H,1-6H3;2*7-10H,1-6H3;7-9H,1-6H3;8H,7H2,1-6H3;4*7-8H,1-6H3;7H2,1-6H3;4*7H,1-6H3
• InChIKey: AYKXQEXTXCHNMP-UHFFFAOYSA-N
• XLogP: 77.67
• TPSA: 219.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 21
• Heavy Atoms: 284
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3958.40
LogP ≤ 5	77.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	21

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)?

The IUPAC name of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole) (CID 157270098) is 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole).

What is the SMILES notation for 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)?

The canonical SMILES for 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole) is CC(C)(C)C1=CN=C(C(C)(C)C)C1.CC(C)(C)C1=NN=C(C(C)(C)C)C1.CC(C)(C)c1c(F)c(F)c(C(C)(C)C)c(F)c1F.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(F)c1.CC(C)(C)c1ccc(C(C)(C)C)c(O)c1.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)c1ccc2cc(C(C)(C)C)ccc2c1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cn(C(C)(C)C)nn1.CC(C)(C)c1cnnn1C(C)(C)C.CC(C)(C)c1cnnn1C(C)(C)C.CC(C)(C)c1coc(C(C)(C)C)c1.CC(C)(C)c1csc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C)c1C(C)(C)C.Cc1cc(C(C)(C)C)ccc1C(C)(C)C.

What is the InChIKey of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)?

The InChIKey is AYKXQEXTXCHNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24.C16H26.C15H24.C14H18F4.2C14H21F.C14H22O.2C14H22.C13H21N.C12H21N.2C12H20O.2C12H20S.C11H20N2.4C10H19N3/c1-17(2,3)15-9-7-14-12-16(18(4,5)6)10-8-13(14)11-15;1-11-9-13(15(3,4)5)10-12(2)14(11)16(6,7)8;1-11-10-12(14(2,3)4)8-9-13(11)15(5,6)7;1-13(2,3)7-9(15)11(17)8(14(4,5)6)12(18)10(7)16;3*1-13(2,3)10-7-8-11(12(15)9-10)14(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6;2*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;1-10(2,3)8-7-9(13-12-8)11(4,5)6;2*1-9(2,3)8-7-13(12-11-8)10(4,5)6;2*1-9(2,3)8-7-11-12-13(8)10(4,5)6/h7-12H,1-6H3;9-10H,1-8H3;8-10H,1-7H3;1-6H3;2*7-9H,1-6H3;7-9,15H,1-6H3;2*7-10H,1-6H3;7-9H,1-6H3;8H,7H2,1-6H3;4*7-8H,1-6H3;7H2,1-6H3;4*7H,1-6H3.

What are the key properties of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole)?

1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole) has a molecular weight of 3958.40 g/mol, XLogP of 77.67, 0 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;bis(1,4-ditert-butyl-2-fluorobenzene);2,4-ditert-butylfuran;2,5-ditert-butylfuran;1,4-ditert-butyl-2-methylbenzene;2,6-ditert-butylnaphthalene;2,5-ditert-butylphenol;3,5-ditert-butyl-4H-pyrazole;2,5-ditert-butylpyridine;2,4-ditert-butyl-3H-pyrrole;1,4-ditert-butyl-2,3,5,6-tetrafluorobenzene;2,4-ditert-butylthiophene;2,5-ditert-butylthiophene;bis(1,4-ditert-butyltriazole);bis(1,5-ditert-butyltriazole) is sourced from PubChem (CID 157270098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).