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80019-21-2 | 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-[6,8-bis(phenylthio)benz[cd]indol-2(1H)-ylidene]-1,3-dimethyl-
CAS No: 80019-21-2 Catalog No: AG005DRR MDL No:
Product Description
Catalog Number:
AG005DRR
Chemical Name:
2,4,6(1H,3H,5H)-Pyrimidinetrione,5-[6,8-bis(phenylthio)benz[cd]indol-2(1H)-ylidene]-1,3-dimethyl-
CAS Number:
80019-21-2
Molecular Formula:
C29H21N3O3S2
Molecular Weight:
523.6253
IUPAC Name:
5-[6,8-bis(phenylsulfanyl)benzo[cd]indol-2-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
InChI:
InChI=1S/C29H21N3O3S2/c1-31-27(33)24(28(34)32(2)29(31)35)25-20-15-9-14-19-21(36-17-10-5-3-6-11-17)16-22(26(30-25)23(19)20)37-18-12-7-4-8-13-18/h3-16,33H,1-2H3
InChI Key:
BIOINKYPRLWJFS-UHFFFAOYSA-N
SMILES:
CN1C(=O)N(C)C(=O)C(=c2[nH]c3c4c2cccc4c(cc3Sc2ccccc2)Sc2ccccc2)C1=O
EC Number:
279-366-0
Properties
Complexity:
971
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
523.102g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
523.625g/mol
Monoisotopic Mass:
523.102g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
124A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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