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13119-86-3 | Coronene, 1-methyl-
CAS No: 13119-86-3 Catalog No: AG000VOZ MDL No:
Product Description
Catalog Number:
AG000VOZ
Chemical Name:
Coronene, 1-methyl-
CAS Number:
13119-86-3
Molecular Formula:
C25H14
Molecular Weight:
314.3787
IUPAC Name:
1-methylcoronene
InChI:
InChI=1S/C25H14/c1-13-12-18-9-8-16-5-3-14-2-4-15-6-7-17-10-11-19(13)25-23(17)21(15)20(14)22(16)24(18)25/h2-12H,1H3
InChI Key:
NYAQPDBIWGCXLE-UHFFFAOYSA-N
SMILES:
Cc1cc2ccc3c4c2c2c1ccc1c2c2c4c(cc3)ccc2cc1
UNII:
FI3Q0399JU
Properties
Complexity:
564
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
314.11g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
314.387g/mol
Monoisotopic Mass:
314.11g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.9
Literature
| Title | Journal |
|---|---|
| Theoretical characterization of the BN and BP coronenes by IR, Raman, and UV-VIS spectra. | The Journal of chemical physics 20120728 |
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