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4-methylbenzo[a]anthracene; 12-methylbenzo[a]anthracene,Canonical SMI

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摘 要: 4-methylbenzo[a]anthracene; 12-methylbenzo[a]anthracene,Canonical SMILES: CC1=CC=CC2=C1C=CC3=CC4=CC=CC=C4C=C32.CC1=C2C(=CC3=CC=CC=C13)C=CC4=CC=CC=,C42,InChI: InChI=1/2C19H14/c1-13-17-8-4-3-7-15(17)12-16-11-10-14-6-2-5-9-18(14)19,(13)16;1-13-5-4-8-18
[Synonyms]

[Structure]
 4-methylbenzo[a]anthracene; 12-methylbenzo[a]anthracene,Canonical SMI

[ Properties Computed from Structure]
Molecular Weight484.62892 [g/mol]
Molecular FormulaC38H28
XLogP12.582
H-Bond Donor0
H-Bond Acceptor0
Rotatable Bond Count0
Exact Mass484.219101
MonoIsotopic Mass484.219101
Topological Polar Surface Area0
Heavy Atom Count38
Formal Charge0
Complexity640
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count2

[ Descriptors Computed from Structure]
IUPAC Name: 4-methylbenzo[a]anthracene; 12-methylbenzo[a]anthracene
Canonical SMILES: CC1=CC=CC2=C1C=CC3=CC4=CC=CC=C4C=C32.CC1=C2C(=CC3=CC=CC=C13)C=CC4=CC=CC=
C42
InChI: InChI=1/2C19H14/c1-13-17-8-4-3-7-15(17)12-16-11-10-14-6-2-5-9-18(14)19
(13)16;1-13-5-4-8-18-17(13)10-9-16-11-14-6-2-3-7-15(14)12-19(16)18/h2*2-
12H,1H3

 
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