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1000623-98-2 | Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)-2,5-dihydro-
CAS No: 1000623-98-2 Catalog No: AG0000SY MDL No:MFCD28098664
Product Description
Catalog Number:
AG0000SY
Chemical Name:
Pyrrolo[3,4-c]pyrrole-1,4-dione, 3,6-bis(5-bromo-2-thienyl)-2,5-bis(2-hexyldecyl)-2,5-dihydro-
CAS Number:
1000623-98-2
Molecular Formula:
C46H70Br2N2O2S2
Molecular Weight:
906.9982
MDL Number:
MFCD28098664
IUPAC Name:
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
InChI:
InChI=1S/C46H70Br2N2O2S2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-49-43(37-29-31-39(47)53-37)41-42(45(49)51)44(38-30-32-40(48)54-38)50(46(41)52)34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3
InChI Key:
MNALLGNMYJQSHP-UHFFFAOYSA-N
SMILES:
CCCCCCCCC(Cn1c(=O)c2c(c1c1ccc(s1)Br)c(=O)n(c2c1ccc(s1)Br)CC(CCCCCCCC)CCCCCC)CCCCCC
Properties
Complexity:
1100
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
906.322g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
907.006g/mol
Monoisotopic Mass:
904.325g/mol
Rotatable Bond Count:
30
Topological Polar Surface Area:
97.1A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
18.6
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