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823788-32-5 | Benzenemethanol, 3,5-bis[(10-octyl-9-anthracenyl)methoxy]-, benzoate
CAS No: 823788-32-5 Catalog No: AG0053F7 MDL No:
Product Description
Catalog Number:
AG0053F7
Chemical Name:
Benzenemethanol, 3,5-bis[(10-octyl-9-anthracenyl)methoxy]-, benzoate
CAS Number:
823788-32-5
Molecular Formula:
C60H66O5
Molecular Weight:
867.1630
IUPAC Name:
benzoic acid;[3,5-bis[(10-octylanthracen-9-yl)methoxy]phenyl]methanol
InChI:
InChI=1S/C53H60O3.C7H6O2/c1-3-5-7-9-11-13-23-42-44-25-15-19-29-48(44)52(49-30-20-16-26-45(42)49)37-55-40-33-39(36-54)34-41(35-40)56-38-53-50-31-21-17-27-46(50)43(24-14-12-10-8-6-4-2)47-28-18-22-32-51(47)53;8-7(9)6-4-2-1-3-5-6/h15-22,25-35,54H,3-14,23-24,36-38H2,1-2H3;1-5H,(H,8,9)
InChI Key:
XKSGSFUYNLJAOJ-UHFFFAOYSA-N
SMILES:
OC(=O)c1ccccc1.CCCCCCCCc1c2ccccc2c(c2c1cccc2)COc1cc(OCc2c3ccccc3c(c3c2cccc3)CCCCCCCC)cc(c1)CO
Properties
Complexity:
1050
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
866.491g/mol
Formal Charge:
0
Heavy Atom Count:
65
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
867.183g/mol
Monoisotopic Mass:
866.491g/mol
Rotatable Bond Count:
22
Topological Polar Surface Area:
76A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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