gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane

C42H39AuNO2PS — CID 135008281

IUPACgold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
SMILES[Au+].[CH2-]C1CC(c2ccccc2)(c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H24NO2S.C18H15P.Au/c1-19-13-15-23(16-14-19)28(26,27)25-18-24(17-20(25)2,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-16,20H,2,17-18H2,1H3;1-15H;/q-1;;+1
InChIKeyMPRDCBXFFCSCFW-UHFFFAOYSA-N
MW849.79 g/mol
LogP8.02
Rot. Bonds7

About gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane

gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane (PubChem CID 135008281) has the molecular formula C42H39AuNO2PS and a molecular weight of 849.79 g/mol. Its IUPAC name is gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane.

Molecular Properties

Compound Namegold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
PubChem CID135008281
Molecular FormulaC42H39AuNO2PS
Molecular Weight849.79 g/mol
Exact Mass849.21
IUPAC Namegold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane
SMILES[Au+].[CH2-]C1CC(c2ccccc2)(c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C24H24NO2S.C18H15P.Au/c1-19-13-15-23(16-14-19)28(26,27)25-18-24(17-20(25)2,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-16,20H,2,17-18H2,1H3;1-15H;/q-1;;+1
InChIKeyMPRDCBXFFCSCFW-UHFFFAOYSA-N
XLogP8.02
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.79
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-ethenyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 77140020
2-(iodomethyl)-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102531052
(2R)-1-(4-methylphenyl)sulfonyl-4,4-diphenyl-2-propan-2-ylpyrrolidine
CID 134848112
2-benzyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine
CID 102221375
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium
CID 135032555
(7aS)-2-(4-methylphenyl)sulfonyl-6,6-diphenyl-3,5,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazole
CID 102593211
(3aS,7aS)-1-(4-methylphenyl)sulfonyl-3,3-diphenyl-3a,4,5,7a-tetrahydro-2H-indole
CID 101469434
acetic acid;2-methanidyl-4,4-dimethyl-1-(4-methylphenyl)sulfonylpyrrolidine;palladium(2+);trifluoromethanesulfinate
CID 135032556
1-(4-methylphenyl)sulfonyl-3,3-diphenyl-2,3a,4,5,6,8a-hexahydrocyclohepta[b]pyrrole
CID 135007622
methyl (2S,4R)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpyrrolidine-2-carboxylate
CID 15386103
(1R,5S)-6-(4-methylphenyl)sulfonyl-1-phenyl-8-oxa-6-azabicyclo[3.2.1]octane
CID 122216426
1-(4-methylphenyl)sulfonyl-2-phenylaziridine
CID 576319

Frequently Asked Questions

What is the IUPAC name of gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane?
The IUPAC name of gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane (CID 135008281) is gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane.
What is the SMILES notation for gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane?
The canonical SMILES for gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane is [Au+].[CH2-]C1CC(c2ccccc2)(c2ccccc2)CN1S(=O)(=O)c1ccc(C)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane?
The InChIKey is MPRDCBXFFCSCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24NO2S.C18H15P.Au/c1-19-13-15-23(16-14-19)28(26,27)25-18-24(17-20(25)2,21-9-5-3-6-10-21)22-11-7-4-8-12-22;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;/h3-16,20H,2,17-18H2,1H3;1-15H;/q-1;;+1.
What are the key properties of gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane?
gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane has a molecular weight of 849.79 g/mol, XLogP of 8.02, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for gold(1+);2-methanidyl-1-(4-methylphenyl)sulfonyl-4,4-diphenylpyrrolidine;triphenylphosphane is sourced from PubChem (CID 135008281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).