7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)

C59H53ClCuN2 — CID 155642969

About 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)

7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+) (PubChem CID 155642969) has the molecular formula C59H53ClCuN2 and a molecular weight of 889.09 g/mol. Its IUPAC name is 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+).

Molecular Properties

• Compound Name: 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)
• PubChem CID: 155642969
• Molecular Formula: C59H53ClCuN2
• Molecular Weight: 889.09 g/mol
• Exact Mass: 887.32
• IUPAC Name: 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)
• SMILES: Cc1cc([C@H](C)c2ccccc2)c(N2[CH-]N(c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)C3=C2c2cccc4cccc3c24)c([C@H](C)c2ccccc2)c1.Cl[Cu+]
• InChI: InChI=1S/C59H53N2.ClH.Cu/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47;;/h7-37,40-43H,1-6H3;1H;/q-1;;+2/p-1/t40-,41-,42-,43-;;/m1../s1
• InChIKey: BATPNMMGZSSJPG-OYSNOTGLSA-M
• XLogP: 16.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.09
LogP ≤ 5	16.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)?

The IUPAC name of 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+) (CID 155642969) is 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+).

What is the SMILES notation for 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)?

The canonical SMILES for 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+) is Cc1cc([C@H](C)c2ccccc2)c(N2[CH-]N(c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)C3=C2c2cccc4cccc3c24)c([C@H](C)c2ccccc2)c1.Cl[Cu+].

What is the InChIKey of 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)?

The InChIKey is BATPNMMGZSSJPG-OYSNOTGLSA-M. The full InChI is InChI=1S/C59H53N2.ClH.Cu/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47;;/h7-37,40-43H,1-6H3;1H;/q-1;;+2/p-1/t40-,41-,42-,43-;;/m1../s1.

What are the key properties of 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+)?

7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+) has a molecular weight of 889.09 g/mol, XLogP of 16.04, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-8H-acenaphthyleno[1,2-d]imidazol-8-ide;chlorocopper(1+) is sourced from PubChem (CID 155642969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).