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14106-38-8 | 2,5-Cyclohexadien-1-one, 4,4',4''-(1,2,3-cyclopropanetriylidene)tris[2,6-bis(1,1-dimethylethyl)-
CAS No: 14106-38-8 Catalog No: AG001FTE MDL No:
Product Description
Catalog Number:
AG001FTE
Chemical Name:
2,5-Cyclohexadien-1-one, 4,4',4''-(1,2,3-cyclopropanetriylidene)tris[2,6-bis(1,1-dimethylethyl)-
CAS Number:
14106-38-8
Molecular Formula:
C45H60O3
Molecular Weight:
648.9561
IUPAC Name:
4-[2,3-bis(3,5-ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)cyclopropylidene]-2,6-ditert-butylcyclohexa-2,5-dien-1-one
InChI:
InChI=1S/C45H60O3/c1-40(2,3)28-19-25(20-29(37(28)46)41(4,5)6)34-35(26-21-30(42(7,8)9)38(47)31(22-26)43(10,11)12)36(34)27-23-32(44(13,14)15)39(48)33(24-27)45(16,17)18/h19-24H,1-18H3
InChI Key:
DRQQSZVENBAHIP-UHFFFAOYSA-N
SMILES:
CC(C1=CC(=C2C(=C3C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)C2=C2C=C(C(=O)C(=C2)C(C)(C)C)C(C)(C)C)C=C(C1=O)C(C)(C)C)(C)C
Properties
Complexity:
1460
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
648.454g/mol
Formal Charge:
0
Heavy Atom Count:
48
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
648.972g/mol
Monoisotopic Mass:
648.454g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
51.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.3
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