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1308671-90-0 | Pyrrolo[3,4-c]pyrrole-1,4-dione, 3-(5-bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-2,5-dihydro-6-(2-thienyl)-
CAS No: 1308671-90-0 Catalog No: AG000V1E MDL No:MFCD26403655
Product Description
Catalog Number:
AG000V1E
Chemical Name:
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3-(5-bromo-2-thienyl)-2,5-bis(2-ethylhexyl)-2,5-dihydro-6-(2-thienyl)-
CAS Number:
1308671-90-0
Molecular Formula:
C30H39BrN2O2S2
Molecular Weight:
603.6769
MDL Number:
MFCD26403655
IUPAC Name:
4-(5-bromothiophen-2-yl)-2,5-bis(2-ethylhexyl)-1-thiophen-2-ylpyrrolo[3,4-c]pyrrole-3,6-dione
InChI:
InChI=1S/C30H39BrN2O2S2/c1-5-9-12-20(7-3)18-32-27(22-14-11-17-36-22)25-26(30(32)35)28(23-15-16-24(31)37-23)33(29(25)34)19-21(8-4)13-10-6-2/h11,14-17,20-21H,5-10,12-13,18-19H2,1-4H3
InChI Key:
IUJFPKGBQVGKRW-UHFFFAOYSA-N
SMILES:
CCCCC(Cn1c(c2cccs2)c2c(c1=O)c(n(c2=O)CC(CCCC)CC)c1ccc(s1)Br)CC
Properties
Complexity:
904
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.164g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
603.678g/mol
Monoisotopic Mass:
602.164g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
97.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
8.9
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