1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine

C174H279N9O — CID 157442911

About 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine

1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine (PubChem CID 157442911) has the molecular formula C174H279N9O and a molecular weight of 2513.21 g/mol. Its IUPAC name is 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine.

Molecular Properties

• Compound Name: 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine
• PubChem CID: 157442911
• Molecular Formula: C174H279N9O
• Molecular Weight: 2513.21 g/mol
• Exact Mass: 2511.21
• IUPAC Name: 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine
• SMILES: CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cncc(C(C)(C)C)c1.CC(C)n1nc(C(C)(C)C)cc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccc(C(C)(C)C)cc21.Cn1nc2cc(C(C)(C)C)ccc2c1C(C)(C)C
• InChI: InChI=1S/2C16H24N2.C16H26.C15H24O.2C15H24.C14H26N2.2C14H22.3C13H21N/c1-15(2,3)11-8-9-12-13(10-11)18(7)17-14(12)16(4,5)6;1-15(2,3)11-8-9-12-13(10-11)17-18(7)14(12)16(4,5)6;1-11-9-13(15(3,4)5)10-12(2)14(11)16(6,7)8;1-14(2,3)11-8-9-13(16-7)12(10-11)15(4,5)6;1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-10(2)16-12(14(6,7)8)9-11(15-16)13(3,4)5;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)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6/h2*8-10H,1-7H3;9-10H,1-8H3;8-10H,1-7H3;2*8-10H,1-7H3;9-10H,1-8H3;2*7-10H,1-6H3;3*7-9H,1-6H3
• InChIKey: BRWNTHAYQPHYKB-UHFFFAOYSA-N
• XLogP: 50.36
• TPSA: 101.36 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 184
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2513.21
LogP ≤ 5	50.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine?

The IUPAC name of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine (CID 157442911) is 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine.

What is the SMILES notation for 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine?

The canonical SMILES for 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine is CC(C)(C)c1ccc(C(C)(C)C)cc1.CC(C)(C)c1ccc(C(C)(C)C)nc1.CC(C)(C)c1cccc(C(C)(C)C)c1.CC(C)(C)c1ccnc(C(C)(C)C)c1.CC(C)(C)c1cncc(C(C)(C)C)c1.CC(C)n1nc(C(C)(C)C)cc1C(C)(C)C.COc1ccc(C(C)(C)C)cc1C(C)(C)C.Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1cc(C(C)(C)C)cc(C)c1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1C(C)(C)C.Cn1nc(C(C)(C)C)c2ccc(C(C)(C)C)cc21.Cn1nc2cc(C(C)(C)C)ccc2c1C(C)(C)C.

What is the InChIKey of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine?

The InChIKey is BRWNTHAYQPHYKB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H24N2.C16H26.C15H24O.2C15H24.C14H26N2.2C14H22.3C13H21N/c1-15(2,3)11-8-9-12-13(10-11)18(7)17-14(12)16(4,5)6;1-15(2,3)11-8-9-12-13(10-11)17-18(7)14(12)16(4,5)6;1-11-9-13(15(3,4)5)10-12(2)14(11)16(6,7)8;1-14(2,3)11-8-9-13(16-7)12(10-11)15(4,5)6;1-11-8-12(14(2,3)4)10-13(9-11)15(5,6)7;1-11-8-9-12(14(2,3)4)10-13(11)15(5,6)7;1-10(2)16-12(14(6,7)8)9-11(15-16)13(3,4)5;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)10-7-11(9-14-8-10)13(4,5)6;1-12(2,3)10-7-8-14-11(9-10)13(4,5)6;1-12(2,3)10-7-8-11(14-9-10)13(4,5)6/h2*8-10H,1-7H3;9-10H,1-8H3;8-10H,1-7H3;2*8-10H,1-7H3;9-10H,1-8H3;2*7-10H,1-6H3;3*7-9H,1-6H3.

What are the key properties of 1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine?

1,3-ditert-butylbenzene;1,4-ditert-butylbenzene;2,5-ditert-butyl-1,3-dimethylbenzene;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine has a molecular weight of 2513.21 g/mol, XLogP of 50.36, 2 rotatable bonds, 0 hydrogen bond donors, and 10 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;2,4-ditert-butyl-1-methoxybenzene;1,3-ditert-butyl-5-methylbenzene;2,4-ditert-butyl-1-methylbenzene;3,6-ditert-butyl-1-methylindazole;3,6-ditert-butyl-2-methylindazole;3,5-ditert-butyl-1-propan-2-ylpyrazole;2,4-ditert-butylpyridine;2,5-ditert-butylpyridine;3,5-ditert-butylpyridine is sourced from PubChem (CID 157442911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).