Menu

5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid

Formula:C44H36N12O6S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid is not a drug-like molecule.
MolName5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
MolecularFormulaC44H36N12O6S2
SmilesOS(c1c(/C=C/c(ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c2)c2S(O)(=O)=O)ccc(Nc2nc(Nc3ccccc3)nc(Nc3ccccc3)n2)c1)(=O)=O
InChIInChI=1S/C44H36N12O6S2/c57-63(58,59)37-27-35(49-43-53-39(45-31-13-5-1-6-14-31)51-40(54-43)46-32-15-7-2-8-16-32)25-23-29(37)21-22-30-24-26-36(28-38(30)64(60,61)62)50-44-55-41(47-33-17-9-3-10-18-33)52-42(56-44)48-34-19-11-4-12-20-34/h1-28H,(H,57,58,59)(H,60
InChIKHRHCYUBSBRXMIN-UHFFFAOYSA-N
TotalMolweight892.98
Molweight892.98
MonoisotopicMass892.232218
CLogP6.4112
CLogS-10.804
H Acceptors18
H Donors8
TotalSurfaceArea649.26
Relative PSA0.33567
PolarSurfaceArea275.02
Druglikeness-3.6491
Mutagenichigh
Tumorigenichigh
Reproductive Effectivenone
Irritanthigh
Nasty Functions
Shape Index0.4375
Fragments1
Non HAtoms64
NonCHAtoms20
Electronegative Atoms20
Rotatable Bond16
Rings Closures8
Small Rings8
Aromatic Rings8
Aromatic Atoms48
Sp3Atoms4
Symmetricatoms44
Aromatic Nitrogens6
BasicNitrogens6
AcidicOxygens2
StereoCon

Request More Details | 5-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-[(E)-2-[4-[(4,6-dianilino-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments