bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate

C43H51BrN2O5P+ — CID 158172903

IUPACbromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate
SMILESBr[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C=Cc1ccc(CC)n1C(=O)OC(C)(C)C.CCc1ccc(C=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H15BrP.C13H19NO2.C12H17NO3/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-10-8-9-11(7-2)14(10)12(15)16-13(3,4)5;1-5-9-6-7-10(8-14)13(9)11(15)16-12(2,3)4/h1-15H;6,8-9H,1,7H2,2-5H3;6-8H,5H2,1-4H3/q+1;;
InChIKeyFXRDMDLCDWGRGC-UHFFFAOYSA-N
MW786.77 g/mol
LogP10.41
Rot. Bonds7

About bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate

bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate (PubChem CID 158172903) has the molecular formula C43H51BrN2O5P+ and a molecular weight of 786.77 g/mol. Its IUPAC name is bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate.

Molecular Properties

Compound Namebromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate
PubChem CID158172903
Molecular FormulaC43H51BrN2O5P+
Molecular Weight786.77 g/mol
Exact Mass785.27
IUPAC Namebromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate
SMILESBr[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C=Cc1ccc(CC)n1C(=O)OC(C)(C)C.CCc1ccc(C=O)n1C(=O)OC(C)(C)C
InChIInChI=1S/C18H15BrP.C13H19NO2.C12H17NO3/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-10-8-9-11(7-2)14(10)12(15)16-13(3,4)5;1-5-9-6-7-10(8-14)13(9)11(15)16-12(2,3)4/h1-15H;6,8-9H,1,7H2,2-5H3;6-8H,5H2,1-4H3/q+1;;
InChIKeyFXRDMDLCDWGRGC-UHFFFAOYSA-N
XLogP10.41
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.77
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-prop-2-enylindole-1-carboxylate
CID 71425523
tert-butyl 2,5-bis(N-phenylanilino)pyrrole-1-carboxylate
CID 139840287
tert-butyl 6-[(5-ethenylimidazol-1-yl)methyl]-2-oxo-3-phenylpyridine-1-carboxylate
CID 178078765
tert-butyl 5-ethyl-2-methylimidazole-1-carboxylate
CID 59476393
tert-butyl 3-bromo-2-[phenylmethoxycarbonyl(prop-2-enyl)amino]indole-1-carboxylate
CID 172880606
tert-butyl 2-(1-aminopropyl)indole-1-carboxylate
CID 102547967
tert-butyl 2,5-bis[dimethyl(phenyl)silyl]pyrrole-1-carboxylate
CID 44552230
tert-butyl 2-propan-2-ylindole-1-carboxylate
CID 71120624
tert-butyl 3-ethenyl-5-(hydroxymethyl)-2-[(Z)-prop-1-enyl]indole-1-carboxylate
CID 144701085
tert-butyl 2,7-diformylcarbazole-9-carboxylate
CID 10829746
tert-butyl 2-amino-3-phenylpent-4-enoate
CID 154715254
1-O-tert-butyl 3-O-ethyl 2,5-dimethyl-4-phenylpyrrole-1,3-dicarboxylate
CID 135007945

Frequently Asked Questions

What is the IUPAC name of bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate?
The IUPAC name of bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate (CID 158172903) is bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate.
What is the SMILES notation for bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate?
The canonical SMILES for bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate is Br[P+](c1ccccc1)(c1ccccc1)c1ccccc1.C=Cc1ccc(CC)n1C(=O)OC(C)(C)C.CCc1ccc(C=O)n1C(=O)OC(C)(C)C.
What is the InChIKey of bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate?
The InChIKey is FXRDMDLCDWGRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrP.C13H19NO2.C12H17NO3/c19-20(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-6-10-8-9-11(7-2)14(10)12(15)16-13(3,4)5;1-5-9-6-7-10(8-14)13(9)11(15)16-12(2,3)4/h1-15H;6,8-9H,1,7H2,2-5H3;6-8H,5H2,1-4H3/q+1;;.
What are the key properties of bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate?
bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate has a molecular weight of 786.77 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bromo(triphenyl)phosphanium;tert-butyl 2-ethenyl-5-ethylpyrrole-1-carboxylate;tert-butyl 2-ethyl-5-formylpyrrole-1-carboxylate is sourced from PubChem (CID 158172903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).