2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene

C233H343BrClF4N5O9 — CID 167692133

About 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene

2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene (PubChem CID 167692133) has the molecular formula C233H343BrClF4N5O9 and a molecular weight of 3549.68 g/mol. Its IUPAC name is 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene.

Molecular Properties

• Compound Name: 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene
• PubChem CID: 167692133
• Molecular Formula: C233H343BrClF4N5O9
• Molecular Weight: 3549.68 g/mol
• Exact Mass: 3545.53
• IUPAC Name: 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene
• SMILES: CC(=O)c1cc(C(C)C)ccc1C(C)C.CC(C)c1ccc(C(C)C)c(Br)c1.CC(C)c1ccc(C(C)C)c(C#N)c1.CC(C)c1ccc(C(C)C)c(C(C)C)c1.CC(C)c1ccc(C(C)C)c(C(F)(F)F)c1.CC(C)c1ccc(C(C)C)c(C(N)=O)c1.CC(C)c1ccc(C(C)C)c(C=O)c1.CC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(N(C)C)c1.CC(C)c1ccc(C(C)C)c(N)c1.CC(C)c1ccc(C(C)C)c(O)c1.CC(C)c1ccc(C(C)C)c([N+](=O)[O-])c1.CC(C)c1ccc(C(C)C)cc1.CCc1cc(C(C)C)ccc1C(C)C.COC(=O)c1cc(C(C)C)ccc1C(C)C.COc1cc(C(C)C)ccc1C(C)C.Cc1cc(C(C)C)ccc1C(C)C
• InChI: InChI=1S/C15H24.C14H23N.C14H20O2.C14H20O.C14H22.C13H17F3.C13H19NO.C13H17N.C13H20O.C13H18O.C13H20.C12H17Br.C12H17Cl.C12H17F.C12H17NO2.C12H19N.C12H18O.C12H18/c1-10(2)13-7-8-14(11(3)4)15(9-13)12(5)6;1-10(2)12-7-8-13(11(3)4)14(9-12)15(5)6;1-9(2)11-6-7-12(10(3)4)13(8-11)14(15)16-5;1-9(2)12-6-7-13(10(3)4)14(8-12)11(5)15;1-6-12-9-13(10(2)3)7-8-14(12)11(4)5;1-8(2)10-5-6-11(9(3)4)12(7-10)13(14,15)16;1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15;1-9(2)11-5-6-13(10(3)4)12(7-11)8-14;1-9(2)11-6-7-12(10(3)4)13(8-11)14-5;1-9(2)11-5-6-13(10(3)4)12(7-11)8-14;1-9(2)12-6-7-13(10(3)4)11(5)8-12;3*1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15;2*1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4/h7-12H,1-6H3;7-11H,1-6H3;6-10H,1-5H3;6-10H,1-5H3;7-11H,6H2,1-5H3;5-9H,1-4H3;5-9H,1-4H3,(H2,14,15);5-7,9-10H,1-4H3;6-10H,1-5H3;5-10H,1-4H3;6-10H,1-5H3;3*5-9H,1-4H3;5-9H,1-4H3;5-9H,13H2,1-4H3;5-9,13H,1-4H3;5-10H,1-4H3
• InChIKey: XCIUQAKPNRYSAX-UHFFFAOYSA-N
• XLogP: 73.41
• TPSA: 229.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 45
• Heavy Atoms: 253
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3549.68
LogP ≤ 5	73.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?

The IUPAC name of 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene (CID 167692133) is 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene.

What is the SMILES notation for 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?

The canonical SMILES for 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene is CC(=O)c1cc(C(C)C)ccc1C(C)C.CC(C)c1ccc(C(C)C)c(Br)c1.CC(C)c1ccc(C(C)C)c(C#N)c1.CC(C)c1ccc(C(C)C)c(C(C)C)c1.CC(C)c1ccc(C(C)C)c(C(F)(F)F)c1.CC(C)c1ccc(C(C)C)c(C(N)=O)c1.CC(C)c1ccc(C(C)C)c(C=O)c1.CC(C)c1ccc(C(C)C)c(Cl)c1.CC(C)c1ccc(C(C)C)c(F)c1.CC(C)c1ccc(C(C)C)c(N(C)C)c1.CC(C)c1ccc(C(C)C)c(N)c1.CC(C)c1ccc(C(C)C)c(O)c1.CC(C)c1ccc(C(C)C)c([N+](=O)[O-])c1.CC(C)c1ccc(C(C)C)cc1.CCc1cc(C(C)C)ccc1C(C)C.COC(=O)c1cc(C(C)C)ccc1C(C)C.COc1cc(C(C)C)ccc1C(C)C.Cc1cc(C(C)C)ccc1C(C)C.

What is the InChIKey of 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?

The InChIKey is XCIUQAKPNRYSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24.C14H23N.C14H20O2.C14H20O.C14H22.C13H17F3.C13H19NO.C13H17N.C13H20O.C13H18O.C13H20.C12H17Br.C12H17Cl.C12H17F.C12H17NO2.C12H19N.C12H18O.C12H18/c1-10(2)13-7-8-14(11(3)4)15(9-13)12(5)6;1-10(2)12-7-8-13(11(3)4)14(9-12)15(5)6;1-9(2)11-6-7-12(10(3)4)13(8-11)14(15)16-5;1-9(2)12-6-7-13(10(3)4)14(8-12)11(5)15;1-6-12-9-13(10(2)3)7-8-14(12)11(4)5;1-8(2)10-5-6-11(9(3)4)12(7-10)13(14,15)16;1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15;1-9(2)11-5-6-13(10(3)4)12(7-11)8-14;1-9(2)11-6-7-12(10(3)4)13(8-11)14-5;1-9(2)11-5-6-13(10(3)4)12(7-11)8-14;1-9(2)12-6-7-13(10(3)4)11(5)8-12;3*1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-8(2)10-5-6-11(9(3)4)12(7-10)13(14)15;2*1-8(2)10-5-6-11(9(3)4)12(13)7-10;1-9(2)11-5-7-12(8-6-11)10(3)4/h7-12H,1-6H3;7-11H,1-6H3;6-10H,1-5H3;6-10H,1-5H3;7-11H,6H2,1-5H3;5-9H,1-4H3;5-9H,1-4H3,(H2,14,15);5-7,9-10H,1-4H3;6-10H,1-5H3;5-10H,1-4H3;6-10H,1-5H3;3*5-9H,1-4H3;5-9H,1-4H3;5-9H,13H2,1-4H3;5-9,13H,1-4H3;5-10H,1-4H3.

What are the key properties of 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene?

2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene has a molecular weight of 3549.68 g/mol, XLogP of 73.41, 45 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1,4-di(propan-2-yl)benzene;2-chloro-1,4-di(propan-2-yl)benzene;N,N-dimethyl-2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)aniline;2,5-di(propan-2-yl)benzaldehyde;2,5-di(propan-2-yl)benzamide;1,4-di(propan-2-yl)benzene;2,5-di(propan-2-yl)benzonitrile;2,5-di(propan-2-yl)phenol;1-[2,5-di(propan-2-yl)phenyl]ethanone;1,4-di(propan-2-yl)-2-(trifluoromethyl)benzene;2-ethyl-1,4-di(propan-2-yl)benzene;2-fluoro-1,4-di(propan-2-yl)benzene;2-methoxy-1,4-di(propan-2-yl)benzene;2-methyl-1,4-di(propan-2-yl)benzene;methyl 2,5-di(propan-2-yl)benzoate;2-nitro-1,4-di(propan-2-yl)benzene;1,2,4-tri(propan-2-yl)benzene is sourced from PubChem (CID 167692133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).