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50292-95-0 | 1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
CAS No: 50292-95-0 Catalog No: AG00IMLI MDL No:MFCD09838640
Product Description
Catalog Number:
AG00IMLI
Chemical Name:
1(3H)-Isobenzofuranone, 3,3-bis(2-methyl-1-octyl-1H-indol-3-yl)-
CAS Number:
50292-95-0
Molecular Formula:
C42H52N2O2
Molecular Weight:
616.8745
MDL Number:
MFCD09838640
IUPAC Name:
3,3-bis(2-methyl-1-octylindol-3-yl)-2-benzofuran-1-one
InChI:
InChI=1S/C42H52N2O2/c1-5-7-9-11-13-21-29-43-31(3)39(34-24-16-19-27-37(34)43)42(36-26-18-15-23-33(36)41(45)46-42)40-32(4)44(30-22-14-12-10-8-6-2)38-28-20-17-25-35(38)40/h15-20,23-28H,5-14,21-22,29-30H2,1-4H3
InChI Key:
XOEUNIAGBKGZLU-UHFFFAOYSA-N
SMILES:
CCCCCCCCn1c(C)c(c2c1cccc2)C1(OC(=O)c2c1cccc2)c1c(C)n(c2c1cccc2)CCCCCCCC
EC Number:
256-524-7
Properties
Complexity:
898
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
616.403g/mol
Formal Charge:
0
Heavy Atom Count:
46
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
616.89g/mol
Monoisotopic Mass:
616.403g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
36.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.2
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