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1269004-46-7 | Pyrrolo[3,4-c]pyrrole-1,4-dione, 2,5-bis(2-ethylhexyl)-2,5-dihydro-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]-
CAS No: 1269004-46-7 Catalog No: AG000TFV MDL No:
Product Description
Catalog Number:
AG000TFV
Chemical Name:
Pyrrolo[3,4-c]pyrrole-1,4-dione, 2,5-bis(2-ethylhexyl)-2,5-dihydro-3,6-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-thienyl]-
CAS Number:
1269004-46-7
Molecular Formula:
C42H62B2N2O6S2
Molecular Weight:
776.7035
IUPAC Name:
2,5-bis(2-ethylhexyl)-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
InChI:
InChI=1S/C42H62B2N2O6S2/c1-13-17-19-27(15-3)25-45-35(29-21-23-31(53-29)43-49-39(5,6)40(7,8)50-43)33-34(37(45)47)36(46(38(33)48)26-28(16-4)20-18-14-2)30-22-24-32(54-30)44-51-41(9,10)42(11,12)52-44/h21-24,27-28H,13-20,25-26H2,1-12H3
InChI Key:
DMWRDBVIELOJDX-UHFFFAOYSA-N
SMILES:
CCCCC(Cn1c(=O)c2c(c1c1ccc(s1)B1OC(C(O1)(C)C)(C)C)c(=O)n(c2c1ccc(s1)B1OC(C(O1)(C)C)(C)C)CC(CCCC)CC)CC
Properties
Complexity:
1340
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
776.424g/mol
Formal Charge:
0
Heavy Atom Count:
54
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
776.706g/mol
Monoisotopic Mass:
776.424g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
134A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
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