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Home > Nitro Compounds > 1258232-92-6
1258232-92-6 | Pyrrolidine, 1-[4-(1,1-dimethylethyl)phenyl]-2,5-bis(4-nitrophenyl)-, (2S,5S)-
CAS No: 1258232-92-6 Catalog No: AG000OT3 MDL No:
Product Description
Catalog Number:
AG000OT3
Chemical Name:
Pyrrolidine, 1-[4-(1,1-dimethylethyl)phenyl]-2,5-bis(4-nitrophenyl)-, (2S,5S)-
CAS Number:
1258232-92-6
Molecular Formula:
C26H27N3O4
Molecular Weight:
445.5103
IUPAC Name:
1-(4-tert-butylphenyl)-2,5-bis(4-nitrophenyl)pyrrolidine
InChI:
InChI=1S/C26H27N3O4/c1-26(2,3)20-8-14-21(15-9-20)27-24(18-4-10-22(11-5-18)28(30)31)16-17-25(27)19-6-12-23(13-7-19)29(32)33/h4-15,24-25H,16-17H2,1-3H3
InChI Key:
KKNHMGNHJNCONZ-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc(cc1)[C@@H]1CC[C@H](N1c1ccc(cc1)C(C)(C)C)c1ccc(cc1)[N+](=O)[O-]
Properties
Complexity:
631
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
445.2g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
445.519g/mol
Monoisotopic Mass:
445.2g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
94.9A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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