N-({2-methoxy-4-[3-methoxy-4-({[phenyl(2-phenylhydrazin-1-ylidene)methyl]imino}amino)phenyl]phenyl}imino)-N'-(phenylamino)benzenecarboximidamide

• ChemBase ID: 102779
• Molecular Formular: C40H34N8O2
• Molecular Mass: 658.75036
• Monoisotopic Mass: 658.28047237
• SMILES: COc1c(ccc(c1)c1cc(OC)c(cc1)/N=N/C(=N/Nc1ccccc1)/c1ccccc1)/N=N/C(=N/Nc1ccccc1)/c1ccccc1
• Canonical SMILES: COc1cc(ccc1/N=N/C(=N/Nc1ccccc1)/c1ccccc1)c1ccc(c(c1)OC)/N=N/C(=N/Nc1ccccc1)/c1ccccc1
• InChI: InChI=1S/C40H34N8O2/c1-49-37-27-31(23-25-35(37)43-47-39(29-15-7-3-8-16-29)45-41-33-19-11-5-12-20-33)32-24-26-36(38(28-32)50-2)44-48-40(30-17-9-4-10-18-30)46-42-34-21-13-6-14-22-34/h3-28,41-42H,1-2H3
• InChIKey: UHSASKDUISVCQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-methoxy-4-[3-methoxy-4-({[phenyl(2-phenylhydrazin-1-ylidene)methyl]imino}amino)phenyl]phenyl}imino)-N'-(phenylamino)benzenecarboximidamide
• IUPAC Traditional name: N-({2-methoxy-4-[3-methoxy-4-({[phenyl(2-phenylhydrazin-1-ylidene)methyl]imino}amino)phenyl]phenyl}imino)-N'-(phenylamino)benzenecarboximidamide
• Synonyms: TETRAZOLIUM BLUE DIFORMAZAN

Database IDs

• PubChem SID: 162105813
• PubChem CID: 44720850

CALCULATED PROPERTIES

• Acid pKa: 13.157831
• H Acceptors: 10
• H Donor: 2
• LogD (pH = 5.5): 10.629479
• LogD (pH = 7.4): 10.629545
• Log P: 10.629556
• Molar Refractivity: 203.3298 cm^3
• Polarizability: 75.43661 Å^3
• Polar Surface Area: 116.68 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02103020

This is the reduction product of tetrazolium blue chloride.