1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene

C195H216ClF6N5O4 — CID 158138363

About 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene

1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene (PubChem CID 158138363) has the molecular formula C195H216ClF6N5O4 and a molecular weight of 2843.34 g/mol. Its IUPAC name is 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene.

Molecular Properties

• Compound Name: 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene
• PubChem CID: 158138363
• Molecular Formula: C195H216ClF6N5O4
• Molecular Weight: 2843.34 g/mol
• Exact Mass: 2840.64
• IUPAC Name: 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene
• SMILES: CCc1ccc(C)cc1.COc1ccc(C)cc1.COc1ccc(C)cc1C(C)C.Cc1c(F)c(F)c(F)c(F)c1F.Cc1cc(C)c(C)c(C)n1.Cc1cc2ccccc2c2ccccc12.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)c2ccccc2)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2n1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1C.Cc1cccnc1.Cc1ccncc1
• InChI: InChI=1S/C16H18.C15H12.C11H16O.3C11H10.C11H16.C10H9N.C10H14.C9H13N.C9H12.C8H10O.2C8H10.C7H7Cl.C7H3F5.C7H7F.C7H7NO2.C7H8.2C6H7N/c1-13-9-11-15(12-10-13)16(2,3)14-7-5-4-6-8-14;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-8(2)10-7-9(3)5-6-11(10)12-4;1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-7-9-4-2-3-5-10(9)11-8;1-8(2)10-6-4-9(3)5-7-10;1-6-5-7(2)10-9(4)8(6)3;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-2-3(8)5(10)7(12)6(11)4(2)9;1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)8(9)10;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h4-12H,1-3H3;2-10H,1H3;5-8H,1-4H3;3*2-8H,1H3;5-8H,1-4H3;2-7H,1H3;4-8H,1-3H3;5H,1-4H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2*3-6H,1-2H3;2-5H,1H3;1H3;2-5H,1H3;2-5H,1H3;2-6H,1H3;2*2-5H,1H3
• InChIKey: FTQBFKDJQJXZRO-UHFFFAOYSA-N
• XLogP: 55.78
• TPSA: 113.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2843.34
LogP ≤ 5	55.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene?

The IUPAC name of 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene (CID 158138363) is 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene.

What is the SMILES notation for 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene?

The canonical SMILES for 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene is CCc1ccc(C)cc1.COc1ccc(C)cc1.COc1ccc(C)cc1C(C)C.Cc1c(F)c(F)c(F)c(F)c1F.Cc1cc(C)c(C)c(C)n1.Cc1cc2ccccc2c2ccccc12.Cc1ccc(C(C)(C)C)cc1.Cc1ccc(C(C)(C)c2ccccc2)cc1.Cc1ccc(C(C)C)cc1.Cc1ccc(C)cc1.Cc1ccc(Cl)cc1.Cc1ccc(F)cc1.Cc1ccc([N+](=O)[O-])cc1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.Cc1ccc2ccccc2n1.Cc1cccc2ccccc12.Cc1ccccc1.Cc1ccccc1C.Cc1cccnc1.Cc1ccncc1.

What is the InChIKey of 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene?

The InChIKey is FTQBFKDJQJXZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18.C15H12.C11H16O.3C11H10.C11H16.C10H9N.C10H14.C9H13N.C9H12.C8H10O.2C8H10.C7H7Cl.C7H3F5.C7H7F.C7H7NO2.C7H8.2C6H7N/c1-13-9-11-15(12-10-13)16(2,3)14-7-5-4-6-8-14;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15;1-8(2)10-7-9(3)5-6-11(10)12-4;1-9-5-4-7-10-6-2-3-8-11(9)10;2*1-9-6-7-10-4-2-3-5-11(10)8-9;1-9-5-7-10(8-6-9)11(2,3)4;1-8-6-7-9-4-2-3-5-10(9)11-8;1-8(2)10-6-4-9(3)5-7-10;1-6-5-7(2)10-9(4)8(6)3;1-3-9-6-4-8(2)5-7-9;1-7-3-5-8(9-2)6-4-7;1-7-3-5-8(2)6-4-7;1-7-5-3-4-6-8(7)2;1-6-2-4-7(8)5-3-6;1-2-3(8)5(10)7(12)6(11)4(2)9;1-6-2-4-7(8)5-3-6;1-6-2-4-7(5-3-6)8(9)10;1-7-5-3-2-4-6-7;1-6-2-4-7-5-3-6;1-6-3-2-4-7-5-6/h4-12H,1-3H3;2-10H,1H3;5-8H,1-4H3;3*2-8H,1H3;5-8H,1-4H3;2-7H,1H3;4-8H,1-3H3;5H,1-4H3;4-7H,3H2,1-2H3;3-6H,1-2H3;2*3-6H,1-2H3;2-5H,1H3;1H3;2-5H,1H3;2-5H,1H3;2-6H,1H3;2*2-5H,1H3.

What are the key properties of 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene?

1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene has a molecular weight of 2843.34 g/mol, XLogP of 55.78, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-4-methylbenzene;1-chloro-4-methylbenzene;1-ethyl-4-methylbenzene;1-fluoro-4-methylbenzene;1-methoxy-4-methylbenzene;1-methoxy-4-methyl-2-propan-2-ylbenzene;1-methylnaphthalene;bis(2-methylnaphthalene);1-methyl-4-nitrobenzene;9-methylphenanthrene;1-methyl-4-(2-phenylpropan-2-yl)benzene;1-methyl-4-propan-2-ylbenzene;3-methylpyridine;4-methylpyridine;2-methylquinoline;1,2,3,4,5-pentafluoro-6-methylbenzene;2,3,4,6-tetramethylpyridine;toluene;1,2-xylene;1,4-xylene is sourced from PubChem (CID 158138363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).