(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)

C54H53ClN4Pd — CID 71551254

IUPAC(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)
SMILESCC(C)(C)c1cc(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)[c-]c(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)c1.Cl[Pd+]
InChIInChI=1S/C54H53N4.ClH.Pd/c1-54(2,3)47-35-45(52-55-48(41-26-14-6-15-27-41)50(43-30-18-8-19-31-43)57(52)37-39-22-10-4-11-23-39)34-46(36-47)53-56-49(42-28-16-7-17-29-42)51(44-32-20-9-21-33-44)58(53)38-40-24-12-5-13-25-40;;/h4-33,35-36,48-53,55-56H,37-38H2,1-3H3;1H;/q-1;;+2/p-1/t48-,49-,50-,51-,52?,53?;;/m1../s1
InChIKeyXESZATJYRFVRGI-ZLTAUCPPSA-M
MW899.92 g/mol
LogP12.64
Rot. Bonds10

About (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)

(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+) (PubChem CID 71551254) has the molecular formula C54H53ClN4Pd and a molecular weight of 899.92 g/mol. Its IUPAC name is (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+).

Molecular Properties

Compound Name(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)
PubChem CID71551254
Molecular FormulaC54H53ClN4Pd
Molecular Weight899.92 g/mol
Exact Mass898.30
IUPAC Name(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)
SMILESCC(C)(C)c1cc(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)[c-]c(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)c1.Cl[Pd+]
InChIInChI=1S/C54H53N4.ClH.Pd/c1-54(2,3)47-35-45(52-55-48(41-26-14-6-15-27-41)50(43-30-18-8-19-31-43)57(52)37-39-22-10-4-11-23-39)34-46(36-47)53-56-49(42-28-16-7-17-29-42)51(44-32-20-9-21-33-44)58(53)38-40-24-12-5-13-25-40;;/h4-33,35-36,48-53,55-56H,37-38H2,1-3H3;1H;/q-1;;+2/p-1/t48-,49-,50-,51-,52?,53?;;/m1../s1
InChIKeyXESZATJYRFVRGI-ZLTAUCPPSA-M
XLogP12.64
TPSA30.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.92
LogP ≤ 512.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)?
The IUPAC name of (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+) (CID 71551254) is (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+).
What is the SMILES notation for (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)?
The canonical SMILES for (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+) is CC(C)(C)c1cc(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)[c-]c(C2N[C@H](c3ccccc3)[C@@H](c3ccccc3)N2Cc2ccccc2)c1.Cl[Pd+].
What is the InChIKey of (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)?
The InChIKey is XESZATJYRFVRGI-ZLTAUCPPSA-M. The full InChI is InChI=1S/C54H53N4.ClH.Pd/c1-54(2,3)47-35-45(52-55-48(41-26-14-6-15-27-41)50(43-30-18-8-19-31-43)57(52)37-39-22-10-4-11-23-39)34-46(36-47)53-56-49(42-28-16-7-17-29-42)51(44-32-20-9-21-33-44)58(53)38-40-24-12-5-13-25-40;;/h4-33,35-36,48-53,55-56H,37-38H2,1-3H3;1H;/q-1;;+2/p-1/t48-,49-,50-,51-,52?,53?;;/m1../s1.
What are the key properties of (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+)?
(4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+) has a molecular weight of 899.92 g/mol, XLogP of 12.64, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-1-benzyl-2-[3-[(4R,5R)-1-benzyl-4,5-diphenylimidazolidin-2-yl]-5-tert-butylbenzene-2-id-1-yl]-4,5-diphenylimidazolidine;chloropalladium(1+) is sourced from PubChem (CID 71551254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).