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50312-62-4 | 1(3H)-Isobenzofuranone, nitro-3,3-bis(1-octyl-2-phenyl-1H-indol-3-yl)-
CAS No: 50312-62-4 Catalog No: AG006UXI MDL No:
Product Description
Catalog Number:
AG006UXI
Chemical Name:
1(3H)-Isobenzofuranone, nitro-3,3-bis(1-octyl-2-phenyl-1H-indol-3-yl)-
CAS Number:
50312-62-4
Molecular Formula:
C52H55N3O4
Molecular Weight:
786.0108
IUPAC Name:
4-nitro-3,3-bis(1-octyl-2-phenylindol-3-yl)-2-benzofuran-1-one
InChI:
InChI=1S/C52H55N3O4/c1-3-5-7-9-11-23-36-53-43-33-21-19-30-40(43)47(49(53)38-26-15-13-16-27-38)52(46-42(51(56)59-52)32-25-35-45(46)55(57)58)48-41-31-20-22-34-44(41)54(37-24-12-10-8-6-4-2)50(48)39-28-17-14-18-29-39/h13-22,25-35H,3-12,23-24,36-37H2,1-2H3
InChI Key:
SWOPYEHUBHCBKV-UHFFFAOYSA-N
SMILES:
CCCCCCCCn1c2ccccc2c(c1c1ccccc1)C1(OC(=O)c2c1c(ccc2)[N+](=O)[O-])c1c2ccccc2n(c1c1ccccc1)CCCCCCCC
Properties
Complexity:
1250
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
785.419g/mol
Formal Charge:
0
Heavy Atom Count:
59
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
786.029g/mol
Monoisotopic Mass:
785.419g/mol
Rotatable Bond Count:
18
Topological Polar Surface Area:
82A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
14.5
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