bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride

C54H74Cl4Cu2N4 — CID 159813337

About bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride

bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride (PubChem CID 159813337) has the molecular formula C54H74Cl4Cu2N4 and a molecular weight of 1048.12 g/mol. Its IUPAC name is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride.

Molecular Properties

• Compound Name: bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride
• PubChem CID: 159813337
• Molecular Formula: C54H74Cl4Cu2N4
• Molecular Weight: 1048.12 g/mol
• Exact Mass: 1044.33
• IUPAC Name: bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.Cl[Cu-]Cl.Cl[Cu].[Cl-]
• InChI: InChI=1S/2C27H37N2.4ClH.2Cu/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;;;;;;/h2*9-21H,1-8H3;4*1H;;/q2*+1;;;;;2*+1/p-4
• InChIKey: RRWIDRNIDRZQHV-UHFFFAOYSA-J
• XLogP: 13.56
• TPSA: 17.62 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.12
LogP ≤ 5	13.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride?

The IUPAC name of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride (CID 159813337) is bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride.

What is the SMILES notation for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride?

The canonical SMILES for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1.Cl[Cu-]Cl.Cl[Cu].[Cl-].

What is the InChIKey of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride?

The InChIKey is RRWIDRNIDRZQHV-UHFFFAOYSA-J. The full InChI is InChI=1S/2C27H37N2.4ClH.2Cu/c2*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;;;;;;/h2*9-21H,1-8H3;4*1H;;/q2*+1;;;;;2*+1/p-4.

What are the key properties of bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride?

bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride has a molecular weight of 1048.12 g/mol, XLogP of 13.56, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for bis(1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium);chlorocopper;dichlorocopper(1-);chloride is sourced from PubChem (CID 159813337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).