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872584-24-2 | 9H-Xanthen-9-ol, 9-(4-methoxyphenyl)-, compd. with benzenamine (2:1)
CAS No: 872584-24-2 Catalog No: AG004PZ5 MDL No:
Product Description
Catalog Number:
AG004PZ5
Chemical Name:
9H-Xanthen-9-ol, 9-(4-methoxyphenyl)-, compd. with benzenamine (2:1)
CAS Number:
872584-24-2
Molecular Formula:
C46H39NO6
Molecular Weight:
701.8050
IUPAC Name:
aniline;9-(4-methoxyphenyl)xanthen-9-ol
InChI:
InChI=1S/2C20H16O3.C6H7N/c2*1-22-15-12-10-14(11-13-15)20(21)16-6-2-4-8-18(16)23-19-9-5-3-7-17(19)20;7-6-4-2-1-3-5-6/h2*2-13,21H,1H3;1-5H,7H2
InChI Key:
YSEABJGRANWGQT-UHFFFAOYSA-N
SMILES:
Nc1ccccc1.COc1ccc(cc1)C1(O)c2ccccc2Oc2c1cccc2.COc1ccc(cc1)C1(O)c2ccccc2Oc2c1cccc2
Properties
Complexity:
426
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
3
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
701.278g/mol
Formal Charge:
0
Heavy Atom Count:
53
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
701.819g/mol
Monoisotopic Mass:
701.278g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
103A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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