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

C₄₀H₅₂ClN₂Pd- — CID 139036022

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

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+) (PubChem CID 139036022) has the molecular formula C₄₀H₅₂ClN₂Pd- and a molecular weight of 702.74 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+).

Molecular Properties

• Compound Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+)
• PubChem CID: 139036022
• Molecular Formula: C₄₀H₅₂ClN₂Pd-
• Molecular Weight: 702.74 g/mol
• Exact Mass: 701.29
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+)
• SMILES: CC(C)(C)C1[C-]=Cc2ccccc21.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.Cl[Pd+]
• InChI: InChI=1S/C27H37N2.C13H15.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;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;/h9-21H,1-8H3;4-8,12H,1-3H3;1H;/q2*-1;;+2/p-1
• InChIKey: NIWJLEATKKVIDN-UHFFFAOYSA-M
• XLogP: 12.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.74
LogP ≤ 5	12.43
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 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+)?

The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+) (CID 139036022) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+).

What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+)?

The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+) is CC(C)(C)C1[C-]=Cc2ccccc21.CC(C)c1cccc(C(C)C)c1N1C=CN(c2c(C(C)C)cccc2C(C)C)[CH-]1.Cl[Pd+].

What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+)?

The InChIKey is NIWJLEATKKVIDN-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H37N2.C13H15.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;1-13(2,3)12-9-8-10-6-4-5-7-11(10)12;;/h9-21H,1-8H3;4-8,12H,1-3H3;1H;/q2*-1;;+2/p-1.

What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+)?

1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+) has a molecular weight of 702.74 g/mol, XLogP of 12.43, 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;1-tert-butyl-1,2-dihydroinden-2-ide;chloropalladium(1+) is sourced from PubChem (CID 139036022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139036022 — identifiers, structure, computed properties (public domain)

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