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116047-36-0 | Dibenz[a,j]anthracene-14-carboxylic acid, 7-phenyl-, methyl ester
CAS No: 116047-36-0 Catalog No: AG000BHI MDL No:
Product Description
Catalog Number:
AG000BHI
Chemical Name:
Dibenz[a,j]anthracene-14-carboxylic acid, 7-phenyl-, methyl ester
CAS Number:
116047-36-0
Molecular Formula:
C30H20O2
Molecular Weight:
412.4786
IUPAC Name:
methyl 13-phenylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene-2-carboxylate
InChI:
InChI=1S/C30H20O2/c1-32-30(31)29-27-22-13-7-5-9-19(22)15-17-24(27)26(21-11-3-2-4-12-21)25-18-16-20-10-6-8-14-23(20)28(25)29/h2-18H,1H3
InChI Key:
HIZIXJUMHAVKFD-UHFFFAOYSA-N
SMILES:
COC(=O)c1c2c(ccc3c2cccc3)c(c2c1c1ccccc1cc2)c1ccccc1
Properties
Complexity:
626
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
412.146g/mol
Formal Charge:
0
Heavy Atom Count:
32
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
412.488g/mol
Monoisotopic Mass:
412.146g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
8.4
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