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13315-77-0 | 1H-Pyrrole-3,4-dicarboxylic acid, 1,2,5-triphenyl-, diethyl ester (9CI)
CAS No: 13315-77-0 Catalog No: AG0014CA MDL No:
Product Description
Catalog Number:
AG0014CA
Chemical Name:
1H-Pyrrole-3,4-dicarboxylic acid, 1,2,5-triphenyl-, diethyl ester (9CI)
CAS Number:
13315-77-0
Molecular Formula:
C28H25NO4
Molecular Weight:
439.5024
IUPAC Name:
diethyl 1,2,5-triphenylpyrrole-3,4-dicarboxylate
InChI:
InChI=1S/C28H25NO4/c1-3-32-27(30)23-24(28(31)33-4-2)26(21-16-10-6-11-17-21)29(22-18-12-7-13-19-22)25(23)20-14-8-5-9-15-20/h5-19H,3-4H2,1-2H3
InChI Key:
QXNVBNKELMHOFI-UHFFFAOYSA-N
SMILES:
CCOC(=O)c1c(C(=O)OCC)c(n(c1c1ccccc1)c1ccccc1)c1ccccc1
Properties
Complexity:
588
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
439.178g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
439.511g/mol
Monoisotopic Mass:
439.178g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
57.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.1
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