1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine

C76H123N7 — CID 167657431

About 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine

1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine (PubChem CID 167657431) has the molecular formula C76H123N7 and a molecular weight of 1134.87 g/mol. Its IUPAC name is 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine.

Molecular Properties

• Compound Name: 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine
• PubChem CID: 167657431
• Molecular Formula: C76H123N7
• Molecular Weight: 1134.87 g/mol
• Exact Mass: 1133.98
• IUPAC Name: 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine
• SMILES: Cc1c(C)c(C)c(C(C)(C)C)c(C)c1C.Cc1nc(C(C)(C)C)c(C)c(C)c1C.Cc1nc(C)c(C(C)(C)C)c(C)c1C.Cc1nc(C)c(C(C)(C)C)nc1C.Cc1nc(C)c(C)c(C(C)(C)C)c1C.Cc1nc(C)c(C)c(C(C)(C)C)n1
• InChI: InChI=1S/C15H24.3C13H21N.2C11H18N2/c1-9-10(2)12(4)14(15(6,7)8)13(5)11(9)3;1-8-10(3)14-11(4)9(2)12(8)13(5,6)7;1-8-9(2)12(13(5,6)7)11(4)14-10(8)3;1-8-9(2)11(4)14-12(10(8)3)13(5,6)7;1-7-8(2)13-10(9(3)12-7)11(4,5)6;1-7-8(2)12-9(3)13-10(7)11(4,5)6/h1-8H3;3*1-7H3;2*1-6H3
• InChIKey: RLRZFUUGZNXMQF-UHFFFAOYSA-N
• XLogP: 20.76
• TPSA: 90.23 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1134.87
LogP ≤ 5	20.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine?

The IUPAC name of 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine (CID 167657431) is 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine.

What is the SMILES notation for 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine?

The canonical SMILES for 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine is Cc1c(C)c(C)c(C(C)(C)C)c(C)c1C.Cc1nc(C(C)(C)C)c(C)c(C)c1C.Cc1nc(C)c(C(C)(C)C)c(C)c1C.Cc1nc(C)c(C(C)(C)C)nc1C.Cc1nc(C)c(C)c(C(C)(C)C)c1C.Cc1nc(C)c(C)c(C(C)(C)C)n1.

What is the InChIKey of 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine?

The InChIKey is RLRZFUUGZNXMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.3C13H21N.2C11H18N2/c1-9-10(2)12(4)14(15(6,7)8)13(5)11(9)3;1-8-10(3)14-11(4)9(2)12(8)13(5,6)7;1-8-9(2)12(13(5,6)7)11(4)14-10(8)3;1-8-9(2)11(4)14-12(10(8)3)13(5,6)7;1-7-8(2)13-10(9(3)12-7)11(4,5)6;1-7-8(2)12-9(3)13-10(7)11(4,5)6/h1-8H3;3*1-7H3;2*1-6H3.

What are the key properties of 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine?

1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine has a molecular weight of 1134.87 g/mol, XLogP of 20.76, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,3,4,5,6-pentamethylbenzene;2-tert-butyl-3,4,5,6-tetramethylpyridine;3-tert-butyl-2,4,5,6-tetramethylpyridine;4-tert-butyl-2,3,5,6-tetramethylpyridine;2-tert-butyl-3,5,6-trimethylpyrazine;4-tert-butyl-2,5,6-trimethylpyrimidine is sourced from PubChem (CID 167657431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).