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189099-50-1 | 1,3-Dithiole, 4-heptadecyl-2-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)-
CAS No: 189099-50-1 Catalog No: AG002HV5 MDL No:
Product Description
Catalog Number:
AG002HV5
Chemical Name:
1,3-Dithiole, 4-heptadecyl-2-(2,4,5,7-tetranitro-9H-fluoren-9-ylidene)-
CAS Number:
189099-50-1
Molecular Formula:
C33H40N4O8S2
Molecular Weight:
684.8227
IUPAC Name:
4-heptadecyl-2-(2,4,5,7-tetranitrofluoren-9-ylidene)-1,3-dithiole
InChI:
InChI=1S/C33H40N4O8S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25-22-46-33(47-25)30-26-18-23(34(38)39)20-28(36(42)43)31(26)32-27(30)19-24(35(40)41)21-29(32)37(44)45/h18-22H,2-17H2,1H3
InChI Key:
QVQSAOZDPDRBPK-UHFFFAOYSA-N
SMILES:
CCCCCCCCCCCCCCCCCC1=CSC(=C2c3cc(cc(c3c3c2cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])S1
Properties
Complexity:
1110
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
684.229g/mol
Formal Charge:
0
Heavy Atom Count:
47
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
684.823g/mol
Monoisotopic Mass:
684.229g/mol
Rotatable Bond Count:
16
Topological Polar Surface Area:
234A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
12.4
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