1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)

C27H37ClCuN2 — CID 86677033

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.Cl[Cu+]
InChIInChI=1S/C27H37N2.ClH.Cu/c1-18(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;;/h9-21H,1-8H3;1H;/q-1;;+2/p-1
InChIKeyHKRINCVYMIAYBE-UHFFFAOYSA-M
MW488.61 g/mol
LogP8.78
Rot. Bonds6

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+) (PubChem CID 86677033) has the molecular formula C27H37ClCuN2 and a molecular weight of 488.61 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+).

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)
PubChem CID86677033
Molecular FormulaC27H37ClCuN2
Molecular Weight488.61 g/mol
Exact Mass487.19
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)
SMILESCC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.Cl[Cu+]
InChIInChI=1S/C27H37N2.ClH.Cu/c1-18(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;;/h9-21H,1-8H3;1H;/q-1;;+2/p-1
InChIKeyHKRINCVYMIAYBE-UHFFFAOYSA-M
XLogP8.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 58.78
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[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+) (CID 86677033) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+).
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+) is CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.Cl[Cu+].
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
The InChIKey is HKRINCVYMIAYBE-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N2.ClH.Cu/c1-18(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;;/h9-21H,1-8H3;1H;/q-1;;+2/p-1.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+)?
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+) has a molecular weight of 488.61 g/mol, XLogP of 8.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;chlorocopper(1+) is sourced from PubChem (CID 86677033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).