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113445-85-5 | 2,4-Octanedione, 3-(1,2,3-triphenyl-2-cyclopropen-1-yl)-
CAS No: 113445-85-5 Catalog No: AG0008LV MDL No:
Product Description
Catalog Number:
AG0008LV
Chemical Name:
2,4-Octanedione, 3-(1,2,3-triphenyl-2-cyclopropen-1-yl)-
CAS Number:
113445-85-5
Molecular Formula:
C29H28O2
Molecular Weight:
408.5314
IUPAC Name:
3-(1,2,3-triphenylcycloprop-2-en-1-yl)octane-2,4-dione
InChI:
InChI=1S/C29H28O2/c1-3-4-20-25(31)26(21(2)30)29(24-18-12-7-13-19-24)27(22-14-8-5-9-15-22)28(29)23-16-10-6-11-17-23/h5-19,26H,3-4,20H2,1-2H3
InChI Key:
CEBULWPMNBBLSD-UHFFFAOYSA-N
SMILES:
CCCCC(=O)C(C1(c2ccccc2)C(=C1c1ccccc1)c1ccccc1)C(=O)C
Properties
Complexity:
641
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
408.209g/mol
Formal Charge:
0
Heavy Atom Count:
31
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
408.541g/mol
Monoisotopic Mass:
408.209g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.9
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