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119936-19-5 | 6H,10H-Pyrido[3,2-a:5,6,1-d'e']diphenazine-11,17-dicarboxylic acid, 4-ethyl-6-methyl- (9CI)
CAS No: 119936-19-5 Catalog No: AG000PV8 MDL No:
Product Description
Catalog Number:
AG000PV8
Chemical Name:
6H,10H-Pyrido[3,2-a:5,6,1-d'e']diphenazine-11,17-dicarboxylic acid, 4-ethyl-6-methyl- (9CI)
CAS Number:
119936-19-5
Molecular Formula:
C30H22N4O4
Molecular Weight:
502.5201
IUPAC Name:
11-ethyl-16-methyl-1,6,13,22-tetrazaheptacyclo[15.11.1.02,15.05,14.07,12.021,29.023,28]nonacosa-2(15),3,5,7,9,11,13,17(29),18,20,23,25,27-tridecaene-4,24-dicarboxylic acid
InChI:
InChI=1S/C30H22N4O4/c1-3-15-7-4-10-19-24(15)33-27-23-14(2)16-8-5-11-20-28(16)34(22(23)13-18(30(37)38)26(27)31-19)21-12-6-9-17(29(35)36)25(21)32-20/h4-14,32H,3H2,1-2H3,(H,35,36)(H,37,38)
InChI Key:
VYIJKBIALHSKCF-UHFFFAOYSA-N
SMILES:
CCc1cccc2c1nc1c(n2)c(cc2c1C(C)c1cccc3c1n2c1cccc(c1[nH]3)C(=O)O)C(=O)O
Properties
Complexity:
947
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
502.164g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
3
Isotope Atom Count:
0
Molecular Weight:
502.53g/mol
Monoisotopic Mass:
502.164g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
116A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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