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129-54-4 | [3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione
CAS No: 129-54-4 Catalog No: AG000YRE MDL No:
Product Description
Catalog Number:
AG000YRE
Chemical Name:
[3,3'-Bianthra[1,9-cd]pyrazole]-6,6'(2H,2'H)-dione
CAS Number:
129-54-4
Molecular Formula:
C28H14N4O2
Molecular Weight:
438.4364
IUPAC Name:
12-(8-hydroxy-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,8,10,13(16)-heptaen-12-ylidene)-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2,4,6,9(16),10,13-heptaen-8-one
InChI:
InChI=1S/C28H14N4O2/c33-27-17-7-3-1-5-13(17)23-21-19(27)11-9-15(25(21)31-29-23)16-10-12-20-22-24(30-32-26(16)22)14-6-2-4-8-18(14)28(20)34/h1-12,33H,(H,29,31)
InChI Key:
POSYIQPMOTXECY-UHFFFAOYSA-N
SMILES:
O=c1c2ccc(c3c2c(c2c1cccc2)n[nH]3)c1ccc2c3c1[nH]nc3c1c(c2=O)cccc1
EC Number:
204-954-0
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
438.112g/mol
Formal Charge:
0
Heavy Atom Count:
34
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
438.446g/mol
Monoisotopic Mass:
438.112g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
90.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.8
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