1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene

C111H154BrCl4NO7 — CID 162237588

About 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene

1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene (PubChem CID 162237588) has the molecular formula C111H154BrCl4NO7 and a molecular weight of 1836.17 g/mol. Its IUPAC name is 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene.

Molecular Properties

• Compound Name: 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene
• PubChem CID: 162237588
• Molecular Formula: C111H154BrCl4NO7
• Molecular Weight: 1836.17 g/mol
• Exact Mass: 1831.97
• IUPAC Name: 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene
• SMILES: CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(Cl)c1Cl.COc1cc(OC)cc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)c(OC)c1.COc1ccc(CC(C)(C)C)cc1OC.COc1cccc(C(C)(C)C)c1.Cc1cc(Cl)ccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.[C-]#[N+]c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C13H20O2.2C12H18O2.C11H15Cl.C11H13N.C11H16O.C11H16.C10H13Br.C10H12Cl2.C10H13Cl/c1-13(2,3)9-10-6-7-11(14-4)12(8-10)15-5;1-12(2,3)9-6-10(13-4)8-11(7-9)14-5;1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-8-7-9(12)5-6-10(8)11(2,3)4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-5-4-6-9(11)7-8/h6-8H,9H2,1-5H3;2*6-8H,1-5H3;5-7H,1-4H3;5-8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3
• InChIKey: ZWGRUZDJUJNBNG-UHFFFAOYSA-N
• XLogP: 34.74
• TPSA: 68.97 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1836.17
LogP ≤ 5	34.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene?

The IUPAC name of 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene (CID 162237588) is 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene.

What is the SMILES notation for 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene?

The canonical SMILES for 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene is CC(C)(C)c1ccc(Br)cc1.CC(C)(C)c1cccc(Cl)c1.CC(C)(C)c1cccc(Cl)c1Cl.COc1cc(OC)cc(C(C)(C)C)c1.COc1ccc(C(C)(C)C)c(OC)c1.COc1ccc(CC(C)(C)C)cc1OC.COc1cccc(C(C)(C)C)c1.Cc1cc(Cl)ccc1C(C)(C)C.Cc1ccc(C(C)(C)C)cc1.[C-]#[N+]c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene?

The InChIKey is ZWGRUZDJUJNBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2.2C12H18O2.C11H15Cl.C11H13N.C11H16O.C11H16.C10H13Br.C10H12Cl2.C10H13Cl/c1-13(2,3)9-10-6-7-11(14-4)12(8-10)15-5;1-12(2,3)9-6-10(13-4)8-11(7-9)14-5;1-12(2,3)10-7-6-9(13-4)8-11(10)14-5;1-8-7-9(12)5-6-10(8)11(2,3)4;1-11(2,3)9-5-7-10(12-4)8-6-9;1-11(2,3)9-6-5-7-10(8-9)12-4;1-9-5-7-10(8-6-9)11(2,3)4;1-10(2,3)8-4-6-9(11)7-5-8;1-10(2,3)7-5-4-6-8(11)9(7)12;1-10(2,3)8-5-4-6-9(11)7-8/h6-8H,9H2,1-5H3;2*6-8H,1-5H3;5-7H,1-4H3;5-8H,1-3H3;5-8H,1-4H3;5-8H,1-4H3;4-7H,1-3H3;4-6H,1-3H3;4-7H,1-3H3.

What are the key properties of 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene?

1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene has a molecular weight of 1836.17 g/mol, XLogP of 34.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-tert-butylbenzene;1-tert-butyl-3-chlorobenzene;1-tert-butyl-4-chloro-2-methylbenzene;1-tert-butyl-2,3-dichlorobenzene;1-tert-butyl-2,4-dimethoxybenzene;1-tert-butyl-3,5-dimethoxybenzene;1-tert-butyl-4-isocyanobenzene;1-tert-butyl-3-methoxybenzene;1-tert-butyl-4-methylbenzene;4-(2,2-dimethylpropyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 162237588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).