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86803-23-8 | methyl 7,8,9,10-tetrahydrobenzo[pqr]tetraphene-10-carboxylate
CAS No: 86803-23-8 Catalog No: AG004J3A MDL No:
Product Description
Catalog Number:
AG004J3A
Chemical Name:
methyl 7,8,9,10-tetrahydrobenzo[pqr]tetraphene-10-carboxylate
CAS Number:
86803-23-8
Molecular Formula:
C22H18O2
Molecular Weight:
314.3771
IUPAC Name:
methyl 7,8,9,10-tetrahydrobenzo[a]pyrene-10-carboxylate
InChI:
InChI=1S/C22H18O2/c1-24-22(23)18-7-3-6-15-12-16-9-8-13-4-2-5-14-10-11-17(20(15)18)21(16)19(13)14/h2,4-5,8-12,18H,3,6-7H2,1H3
InChI Key:
OEBSKOKLZFPJPE-UHFFFAOYSA-N
SMILES:
COC(=O)C1CCCc2c1c1ccc3c4c1c(c2)ccc4ccc3
Properties
Complexity:
500
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.131g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.384g/mol
Monoisotopic Mass:
314.131g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.8
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