1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride

C36H48ClN2Pd+ — CID 155885383

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride (PubChem CID 155885383) has the molecular formula C36H48ClN2Pd+ and a molecular weight of 650.67 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride.

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride
• PubChem CID: 155885383
• Molecular Formula: C36H48ClN2Pd+
• Molecular Weight: 650.67 g/mol
• Exact Mass: 649.25
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride
• SMILES: C/C=C/c1ccccc1.CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.[Cl-].[Pd+2]
• InChI: InChI=1S/C27H38N2.C9H10.ClH.Pd/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;1-2-6-9-7-4-3-5-8-9;;/h9-14,18-21H,15-16H2,1-8H3;2-8H,1H3;1H;/q;;;+2/p-1/b;6-2+
• InChIKey: HPIUVBMKTNXNBT-IYPQHCRLSA-M
• XLogP: 6.97
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.67
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride (CID 155885383) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride.

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride is C/C=C/c1ccccc1.CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.[Cl-].[Pd+2].

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride?

The InChIKey is HPIUVBMKTNXNBT-IYPQHCRLSA-M. The full InChI is InChI=1S/C27H38N2.C9H10.ClH.Pd/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;1-2-6-9-7-4-3-5-8-9;;/h9-14,18-21H,15-16H2,1-8H3;2-8H,1H3;1H;/q;;;+2/p-1/b;6-2+;;.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride?

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride has a molecular weight of 650.67 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;palladium(2+);[(E)-prop-1-enyl]benzene;chloride is sourced from PubChem (CID 155885383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).