bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine

C221H302Cl5F9N6O3S — CID 160654960

About bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine

bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine (PubChem CID 160654960) has the molecular formula C221H302Cl5F9N6O3S and a molecular weight of 3471.20 g/mol. Its IUPAC name is bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine.

Molecular Properties

• Compound Name: bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
• PubChem CID: 160654960
• Molecular Formula: C221H302Cl5F9N6O3S
• Molecular Weight: 3471.20 g/mol
• Exact Mass: 3466.17
• IUPAC Name: bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine
• SMILES: CC(C)(C)c1ccc(C(F)(F)F)nc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1Cl.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncc(F)c1.CC(C)(C)c1nc(-c2ccccc2)cs1.COc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1C.COc1ccc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1ccccc1C(C)(C)C
• InChI: InChI=1S/C13H15NS.2C12H18O.2C11H15Cl.2C11H15F.C11H16O.2C11H16.C10H12Cl2.C10H13Cl.C10H12F3N.C10H12F2.C10H13F.C10H15N.2C10H14.C9H12FN.2C9H13N/c1-13(2,3)12-14-11(9-15-12)10-7-5-4-6-8-10;2*1-9-8-10(12(2,3)4)6-7-11(9)13-5;4*1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)7-4-5-8(14-6-7)10(11,12)13;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h4-9H,1-3H3;2*6-8H,1-5H3;4*5-7H,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;2*4-7H,1-3H3
• InChIKey: RKXPJUBUDZGVSU-UHFFFAOYSA-N
• XLogP: 68.69
• TPSA: 105.03 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 245
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	3471.20
LogP ≤ 5	68.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?

The IUPAC name of bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine (CID 160654960) is bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine.

What is the SMILES notation for bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?

The canonical SMILES for bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine is CC(C)(C)c1ccc(C(F)(F)F)nc1.CC(C)(C)c1ccc(Cl)cc1.CC(C)(C)c1ccc(Cl)cc1Cl.CC(C)(C)c1ccc(F)cc1.CC(C)(C)c1ccc(F)cc1F.CC(C)(C)c1ccccc1.CC(C)(C)c1ccccc1.CC(C)(C)c1cccnc1.CC(C)(C)c1ccncc1.CC(C)(C)c1cncc(F)c1.CC(C)(C)c1nc(-c2ccccc2)cs1.COc1ccc(C(C)(C)C)cc1.COc1ccc(C(C)(C)C)cc1C.COc1ccc(C(C)(C)C)cc1C.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1Cl.Cc1cc(C(C)(C)C)ccc1F.Cc1cc(C(C)(C)C)ccc1F.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)C)cn1.Cc1ccccc1C(C)(C)C.

What is the InChIKey of bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?

The InChIKey is RKXPJUBUDZGVSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NS.2C12H18O.2C11H15Cl.2C11H15F.C11H16O.2C11H16.C10H12Cl2.C10H13Cl.C10H12F3N.C10H12F2.C10H13F.C10H15N.2C10H14.C9H12FN.2C9H13N/c1-13(2,3)12-14-11(9-15-12)10-7-5-4-6-8-10;2*1-9-8-10(12(2,3)4)6-7-11(9)13-5;4*1-8-7-9(11(2,3)4)5-6-10(8)12;1-11(2,3)9-5-7-10(12-4)8-6-9;1-9-5-7-10(8-6-9)11(2,3)4;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-9(2,3)7-4-5-8(14-6-7)10(11,12)13;1-10(2,3)8-5-4-7(11)6-9(8)12;1-10(2,3)8-4-6-9(11)7-5-8;1-8-5-6-9(7-11-8)10(2,3)4;2*1-10(2,3)9-7-5-4-6-8-9;1-9(2,3)7-4-8(10)6-11-5-7;1-9(2,3)8-4-6-10-7-5-8;1-9(2,3)8-5-4-6-10-7-8/h4-9H,1-3H3;2*6-8H,1-5H3;4*5-7H,1-4H3;5-8H,1-4H3;2*5-8H,1-4H3;4-6H,1-3H3;4-7H,1-3H3;4-6H,1-3H3;4-6H,1-3H3;4-7H,1-3H3;5-7H,1-4H3;2*4-8H,1-3H3;4-6H,1-3H3;2*4-7H,1-3H3.

What are the key properties of bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine?

bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine has a molecular weight of 3471.20 g/mol, XLogP of 68.69, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for bis(tert-butylbenzene);1-tert-butyl-4-chlorobenzene;bis(4-tert-butyl-1-chloro-2-methylbenzene);1-tert-butyl-2,4-dichlorobenzene;1-tert-butyl-2,4-difluorobenzene;1-tert-butyl-4-fluorobenzene;bis(4-tert-butyl-1-fluoro-2-methylbenzene);3-tert-butyl-5-fluoropyridine;1-tert-butyl-4-methoxybenzene;bis(4-tert-butyl-1-methoxy-2-methylbenzene);1-tert-butyl-2-methylbenzene;1-tert-butyl-4-methylbenzene;5-tert-butyl-2-methylpyridine;2-tert-butyl-4-phenyl-1,3-thiazole;3-tert-butylpyridine;4-tert-butylpyridine;5-tert-butyl-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 160654960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).