4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole

C48H60Cl4N4 — CID 159633968

About 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole

4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole (PubChem CID 159633968) has the molecular formula C48H60Cl4N4 and a molecular weight of 834.85 g/mol. Its IUPAC name is 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole.

Molecular Properties

• Compound Name: 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
• PubChem CID: 159633968
• Molecular Formula: C48H60Cl4N4
• Molecular Weight: 834.85 g/mol
• Exact Mass: 832.36
• IUPAC Name: 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole
• SMILES: CC(C)c1cccc(C(C)C)c1N1CN(c2c(C(C)C)cccc2C(C)C)C(Cl)=C1Cl.Cc1cc(C)c(N2CN(c3c(C)cc(C)cc3C)C(Cl)=C2Cl)c(C)c1
• InChI: InChI=1S/C27H36Cl2N2.C21H24Cl2N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)30-15-31(27(29)26(30)28)25-22(18(5)6)13-10-14-23(25)19(7)8;1-12-7-14(3)18(15(4)8-12)24-11-25(21(23)20(24)22)19-16(5)9-13(2)10-17(19)6/h9-14,16-19H,15H2,1-8H3;7-10H,11H2,1-6H3
• InChIKey: XWHALZNKXTZTHP-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.85
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole?

The IUPAC name of 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole (CID 159633968) is 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole.

What is the SMILES notation for 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole?

The canonical SMILES for 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole is CC(C)c1cccc(C(C)C)c1N1CN(c2c(C(C)C)cccc2C(C)C)C(Cl)=C1Cl.Cc1cc(C)c(N2CN(c3c(C)cc(C)cc3C)C(Cl)=C2Cl)c(C)c1.

What is the InChIKey of 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole?

The InChIKey is XWHALZNKXTZTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36Cl2N2.C21H24Cl2N2/c1-16(2)20-11-9-12-21(17(3)4)24(20)30-15-31(27(29)26(30)28)25-22(18(5)6)13-10-14-23(25)19(7)8;1-12-7-14(3)18(15(4)8-12)24-11-25(21(23)20(24)22)19-16(5)9-13(2)10-17(19)6/h9-14,16-19H,15H2,1-8H3;7-10H,11H2,1-6H3.

What are the key properties of 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole?

4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole has a molecular weight of 834.85 g/mol, XLogP of 15.49, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazole;4,5-dichloro-1,3-bis(2,4,6-trimethylphenyl)-2H-imidazole is sourced from PubChem (CID 159633968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).