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116204-84-3 | Tetranaphthylene, compd. with benzene (2:3)
CAS No: 116204-84-3 Catalog No: AG000BWB MDL No:
Product Description
Catalog Number:
AG000BWB
Chemical Name:
Tetranaphthylene, compd. with benzene (2:3)
CAS Number:
116204-84-3
Molecular Formula:
C98H78
Molecular Weight:
1255.6679
IUPAC Name:
benzene;nonacyclo[30.8.0.02,11.04,9.012,21.014,19.022,31.024,29.034,39]tetraconta-1(32),2,4,6,8,10,12(21),13,19,22,24,26,28,30,34,36,38-heptadecaene
InChI:
InChI=1S/2C40H30.3C6H6/c2*1-2-10-26-18-34-33(17-25(26)9-1)35-19-27-11-3-4-13-29(27)21-37(35)39-23-31-15-7-8-16-32(31)24-40(39)38-22-30-14-6-5-12-28(30)20-36(34)38;3*1-2-4-6-5-3-1/h2*1-6,9-14,19-24H,7-8,15-18H2;3*1-6H
InChI Key:
SUIIASHNMNERDK-UHFFFAOYSA-N
SMILES:
c1ccccc1.c1ccccc1.c1ccccc1.c1ccc2c(c1)cc1c(c2)c2cc3ccccc3cc2c2c(c3c1cc1ccccc1c3)cc1c(c2)cccc1.c1ccc2c(c1)cc1c(c2)c2cc3ccccc3cc2c2c(c3c1cc1ccccc1c3)cc1c(c2)cccc1
Properties
Complexity:
897
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
5
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
1255.614g/mol
Formal Charge:
0
Heavy Atom Count:
98
Hydrogen Bond Acceptor Count:
0
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
1255.702g/mol
Monoisotopic Mass:
1254.61g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
0A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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