methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium

C25H43NO3PPdS+ — CID 156889589

IUPACmethanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)[O-].N[C-]1CC=CC=C1c1ccccc1.[Pd+2]
InChIInChI=1S/C12H12N.C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-8H,9,13H2;1-9H3;1H3,(H,2,3,4);/q-1;;;+2
InChIKeyDLVZNSRSECTLMA-UHFFFAOYSA-N
MW575.08 g/mol
LogP6.28
Rot. Bonds1

About methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium

methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium (PubChem CID 156889589) has the molecular formula C25H43NO3PPdS+ and a molecular weight of 575.08 g/mol. Its IUPAC name is methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium.

Molecular Properties

Compound Namemethanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium
PubChem CID156889589
Molecular FormulaC25H43NO3PPdS+
Molecular Weight575.08 g/mol
Exact Mass574.17
IUPAC Namemethanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium
SMILESCC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)[O-].N[C-]1CC=CC=C1c1ccccc1.[Pd+2]
InChIInChI=1S/C12H12N.C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-8H,9,13H2;1-9H3;1H3,(H,2,3,4);/q-1;;;+2
InChIKeyDLVZNSRSECTLMA-UHFFFAOYSA-N
XLogP6.28
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.08
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium?
The IUPAC name of methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium (CID 156889589) is methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium.
What is the SMILES notation for methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium?
The canonical SMILES for methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium is CC(C)(C)[PH+](C(C)(C)C)C(C)(C)C.CS(=O)(=O)[O-].N[C-]1CC=CC=C1c1ccccc1.[Pd+2].
What is the InChIKey of methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium?
The InChIKey is DLVZNSRSECTLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N.C12H27P.CH4O3S.Pd/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10;1-10(2,3)13(11(4,5)6)12(7,8)9;1-5(2,3)4;/h1-8H,9,13H2;1-9H3;1H3,(H,2,3,4);/q-1;;;+2.
What are the key properties of methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium?
methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium has a molecular weight of 575.08 g/mol, XLogP of 6.28, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonate;palladium(2+);2-phenylcyclohexa-2,4-dien-1-amine;tritert-butylphosphanium is sourced from PubChem (CID 156889589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).