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83721-60-2 | Benzamide,N,N'-[(9,10-dihydro-2-methyl-9,10-dioxo-1,3-anthracenediyl)bis[imino(9,10-dihydro-9,10-dioxo-4,1-anthracenediyl)]]bis-(9CI)
CAS No: 83721-60-2 Catalog No: AG005601 MDL No:
Product Description
Catalog Number:
AG005601
Chemical Name:
Benzamide,N,N'-[(9,10-dihydro-2-methyl-9,10-dioxo-1,3-anthracenediyl)bis[imino(9,10-dihydro-9,10-dioxo-4,1-anthracenediyl)]]bis-(9CI)
CAS Number:
83721-60-2
Molecular Formula:
C57H34N4O8
Molecular Weight:
902.9019
IUPAC Name:
N-[4-[[4-[(4-benzamido-9,10-dioxoanthracen-1-yl)amino]-3-methyl-9,10-dioxoanthracen-2-yl]amino]-9,10-dioxoanthracen-1-yl]benzamide
InChI:
InChI=1S/C57H34N4O8/c1-29-43(58-39-24-26-41(60-56(68)30-14-4-2-5-15-30)47-45(39)52(64)34-20-10-12-22-36(34)54(47)66)28-38-44(51(63)33-19-9-8-18-32(33)50(38)62)49(29)59-40-25-27-42(61-57(69)31-16-6-3-7-17-31)48-46(40)53(65)35-21-11-13-23-37(35)55(48)67/h2-28,58-59H,1H3,(H,60,68)(H,61,69)
InChI Key:
CQKFDYBUEHOIFK-UHFFFAOYSA-N
SMILES:
O=C(c1ccccc1)Nc1ccc(c2c1C(=O)c1c(C2=O)cccc1)Nc1cc2c(c(c1C)Nc1ccc(c3c1C(=O)c1ccccc1C3=O)NC(=O)c1ccccc1)C(=O)c1c(C2=O)cccc1
EC Number:
280-586-4
Properties
Complexity:
2040
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
902.238g/mol
Formal Charge:
0
Heavy Atom Count:
69
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
4
Isotope Atom Count:
0
Molecular Weight:
902.919g/mol
Monoisotopic Mass:
902.238g/mol
Rotatable Bond Count:
8
Topological Polar Surface Area:
185A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
11.5
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