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13131-76-5 | 2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-(diphenylmethylene)-
CAS No: 13131-76-5 Catalog No: AG000VXD MDL No:
Product Description
Catalog Number:
AG000VXD
Chemical Name:
2,5-Cyclohexadien-1-one, 2,6-bis(1,1-dimethylethyl)-4-(diphenylmethylene)-
CAS Number:
13131-76-5
Molecular Formula:
C27H30O
Molecular Weight:
370.5265
IUPAC Name:
4-benzhydrylidene-2,6-ditert-butylcyclohexa-2,5-dien-1-one
InChI:
InChI=1S/C27H30O/c1-26(2,3)22-17-21(18-23(25(22)28)27(4,5)6)24(19-13-9-7-10-14-19)20-15-11-8-12-16-20/h7-18H,1-6H3
InChI Key:
YYCJKXQRAPJWCE-UHFFFAOYSA-N
SMILES:
CC(C1=CC(=C(c2ccccc2)c2ccccc2)C=C(C1=O)C(C)(C)C)(C)C
UNII:
6NYI85X1G0
NSC Number:
81685
Properties
Complexity:
619
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
370.23g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
370.536g/mol
Monoisotopic Mass:
370.23g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
17.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
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