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130525-43-8 | 9H-Xanthene, 4,5-dibromo-2,7-bis(1,1-dimethylethyl)-9,9-dimethyl-
CAS No: 130525-43-8 Catalog No: AG000UKE MDL No:
Product Description
Catalog Number:
AG000UKE
Chemical Name:
9H-Xanthene, 4,5-dibromo-2,7-bis(1,1-dimethylethyl)-9,9-dimethyl-
CAS Number:
130525-43-8
Molecular Formula:
C23H28Br2O
Molecular Weight:
480.2758
IUPAC Name:
4,5-dibromo-2,7-ditert-butyl-9,9-dimethylxanthene
InChI:
InChI=1S/C23H28Br2O/c1-21(2,3)13-9-15-19(17(24)11-13)26-20-16(23(15,7)8)10-14(12-18(20)25)22(4,5)6/h9-12H,1-8H3
InChI Key:
OJJSJAIHWCFVBK-UHFFFAOYSA-N
SMILES:
Brc1cc(cc2c1Oc1c(Br)cc(cc1C2(C)C)C(C)(C)C)C(C)(C)C
Properties
Complexity:
471
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
480.049g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
480.284g/mol
Monoisotopic Mass:
478.051g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
9.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
9.1
Literature
| Title | Journal |
|---|---|
| Methyl and t-butyl reorientation in an organic molecular solid. | Solid state nuclear magnetic resonance 20091001 |
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