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28780-10-1 | Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, dinitro- (9CI)
CAS No: 28780-10-1 Catalog No: AG002WG0 MDL No:
Product Description
Catalog Number:
AG002WG0
Chemical Name:
Anthra[9,1,2-cde]benzo[rst]pentaphene-5,10-dione, dinitro- (9CI)
CAS Number:
28780-10-1
Molecular Formula:
C34H14N2O6
Molecular Weight:
546.4848
IUPAC Name:
7,8-dinitrononacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(31),2,4,6(11),7,9,13,15,17,19,22,24,26,28(32),29,33-hexadecaene-12,21-dione
InChI:
InChI=1S/C34H14N2O6/c37-33-21-4-2-1-3-15(21)16-5-6-17-18-7-10-22-30-24(12-9-20(28(18)30)19-8-11-23(33)29(16)27(17)19)34(38)25-13-14-26(35(39)40)32(31(22)25)36(41)42/h1-14H
InChI Key:
RKKHXNCOWUVEPN-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2c2c3c1ccc1c3c(cc2)c2c3c1ccc1c3c(cc2)c2c(C1=O)ccc(c2[N+](=O)[O-])[N+](=O)[O-]
EC Number:
249-215-3
Properties
Complexity:
1210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
546.085g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
546.494g/mol
Monoisotopic Mass:
546.085g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.7
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