1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)

C144H248Cl2F2N4OS — CID 159615011

About 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)

1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane) (PubChem CID 159615011) has the molecular formula C144H248Cl2F2N4OS and a molecular weight of 2192.56 g/mol. Its IUPAC name is 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane).

Molecular Properties

• Compound Name: 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)
• PubChem CID: 159615011
• Molecular Formula: C144H248Cl2F2N4OS
• Molecular Weight: 2192.56 g/mol
• Exact Mass: 2189.85
• IUPAC Name: 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)
• SMILES: CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1c(F)cccc1Cl.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)C.CC(C)C.CC(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1cccnc1C(C)(C)C.Cc1ccnc(C)c1C(C)(C)C.Cc1cnccc1C(C)(C)C
• InChI: InChI=1S/C12H20O.C12H18.C11H19NS.C11H17N.C11H16.C10H12ClF.C10H13Cl.C10H13F.2C10H15N.5C5H12.3C4H10/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-9-7-6-8-10(2)11(9)12(3,4)5;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-8-6-7-12-9(2)10(8)11(3,4)5;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-7-11-6-5-9(8)10(2,3)4;1-8-6-5-7-11-9(8)10(2,3)4;5*1-5(2,3)4;3*1-4(2)3/h7-8H,1-6H3;6-8H,1-5H3;7H,1-6H3;6-7H,1-5H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;2*5-7H,1-4H3;5*1-4H3;3*4H,1-3H3
• InChIKey: MNEGCQHPOYYEHY-UHFFFAOYSA-N
• XLogP: 48.66
• TPSA: 64.70 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2192.56
LogP ≤ 5	48.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)?

The IUPAC name of 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane) (CID 159615011) is 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane).

What is the SMILES notation for 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)?

The canonical SMILES for 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane) is CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)C.CC(C)(C)c1c(F)cccc1Cl.CC(C)(C)c1ccc(C(C)(C)C)o1.CC(C)(C)c1ccccc1Cl.CC(C)(C)c1ccccc1F.CC(C)(C)c1cnc(C(C)(C)C)s1.CC(C)C.CC(C)C.CC(C)C.Cc1cccc(C)c1C(C)(C)C.Cc1ccccc1C(C)(C)C.Cc1cccnc1C(C)(C)C.Cc1ccnc(C)c1C(C)(C)C.Cc1cnccc1C(C)(C)C.

What is the InChIKey of 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)?

The InChIKey is MNEGCQHPOYYEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O.C12H18.C11H19NS.C11H17N.C11H16.C10H12ClF.C10H13Cl.C10H13F.2C10H15N.5C5H12.3C4H10/c1-11(2,3)9-7-8-10(13-9)12(4,5)6;1-9-7-6-8-10(2)11(9)12(3,4)5;1-10(2,3)8-7-12-9(13-8)11(4,5)6;1-8-6-7-12-9(2)10(8)11(3,4)5;1-9-7-5-6-8-10(9)11(2,3)4;1-10(2,3)9-7(11)5-4-6-8(9)12;2*1-10(2,3)8-6-4-5-7-9(8)11;1-8-7-11-6-5-9(8)10(2,3)4;1-8-6-5-7-11-9(8)10(2,3)4;5*1-5(2,3)4;3*1-4(2)3/h7-8H,1-6H3;6-8H,1-5H3;7H,1-6H3;6-7H,1-5H3;5-8H,1-4H3;4-6H,1-3H3;2*4-7H,1-3H3;2*5-7H,1-4H3;5*1-4H3;3*4H,1-3H3.

What are the key properties of 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane)?

1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane) has a molecular weight of 2192.56 g/mol, XLogP of 48.66, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2-chlorobenzene;2-tert-butyl-1-chloro-3-fluorobenzene;2-tert-butyl-1,3-dimethylbenzene;3-tert-butyl-2,4-dimethylpyridine;1-tert-butyl-2-fluorobenzene;1-tert-butyl-2-methylbenzene;2-tert-butyl-3-methylpyridine;4-tert-butyl-3-methylpyridine;2,5-ditert-butylfuran;2,5-ditert-butyl-1,3-thiazole;pentakis(2,2-dimethylpropane);tris(2-methylpropane) is sourced from PubChem (CID 159615011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).