1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)

C49H49ClCuN2 — CID 134945311

IUPAC1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)
SMILESCc1cc([C@H](C)c2ccccc2)c(N2C=CN(c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)[CH-]2)c([C@H](C)c2ccccc2)c1.Cl[Cu+]
InChIInChI=1S/C49H49N2.ClH.Cu/c1-34-29-44(36(3)40-19-11-7-12-20-40)48(45(30-34)37(4)41-21-13-8-14-22-41)50-27-28-51(33-50)49-46(38(5)42-23-15-9-16-24-42)31-35(2)32-47(49)39(6)43-25-17-10-18-26-43;;/h7-33,36-39H,1-6H3;1H;/q-1;;+2/p-1/t36-,37-,38-,39-;;/m1../s1
InChIKeyNLONZTDELHNQQJ-ZZWSONOOSA-M
MW764.94 g/mol
LogP13.51
Rot. Bonds10

About 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)

1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+) (PubChem CID 134945311) has the molecular formula C49H49ClCuN2 and a molecular weight of 764.94 g/mol. Its IUPAC name is 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+).

Molecular Properties

Compound Name1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)
PubChem CID134945311
Molecular FormulaC49H49ClCuN2
Molecular Weight764.94 g/mol
Exact Mass763.29
IUPAC Name1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)
SMILESCc1cc([C@H](C)c2ccccc2)c(N2C=CN(c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)[CH-]2)c([C@H](C)c2ccccc2)c1.Cl[Cu+]
InChIInChI=1S/C49H49N2.ClH.Cu/c1-34-29-44(36(3)40-19-11-7-12-20-40)48(45(30-34)37(4)41-21-13-8-14-22-41)50-27-28-51(33-50)49-46(38(5)42-23-15-9-16-24-42)31-35(2)32-47(49)39(6)43-25-17-10-18-26-43;;/h7-33,36-39H,1-6H3;1H;/q-1;;+2/p-1/t36-,37-,38-,39-;;/m1../s1
InChIKeyNLONZTDELHNQQJ-ZZWSONOOSA-M
XLogP13.51
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.94
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
The IUPAC name of 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+) (CID 134945311) is 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+).
What is the SMILES notation for 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
The canonical SMILES for 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+) is Cc1cc([C@H](C)c2ccccc2)c(N2C=CN(c3c([C@H](C)c4ccccc4)cc(C)cc3[C@H](C)c3ccccc3)[CH-]2)c([C@H](C)c2ccccc2)c1.Cl[Cu+].
What is the InChIKey of 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
The InChIKey is NLONZTDELHNQQJ-ZZWSONOOSA-M. The full InChI is InChI=1S/C49H49N2.ClH.Cu/c1-34-29-44(36(3)40-19-11-7-12-20-40)48(45(30-34)37(4)41-21-13-8-14-22-41)50-27-28-51(33-50)49-46(38(5)42-23-15-9-16-24-42)31-35(2)32-47(49)39(6)43-25-17-10-18-26-43;;/h7-33,36-39H,1-6H3;1H;/q-1;;+2/p-1/t36-,37-,38-,39-;;/m1../s1.
What are the key properties of 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+) has a molecular weight of 764.94 g/mol, XLogP of 13.51, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-methyl-2,6-bis[(1R)-1-phenylethyl]phenyl]-2H-imidazol-2-ide;chlorocopper(1+) is sourced from PubChem (CID 134945311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).