8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-2-{8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol

• ChemBase ID: 186469
• Molecular Formular: C44H42Cl2N2O6
• Molecular Mass: 765.72008
• Monoisotopic Mass: 764.24199243
• SMILES: c1(c2c(c(c(c1O)O)C(C)C)cc(c(c1c(c3c(c(c(c(c3cc1C)C(C)C)O)O)/C=N/c1c(c(Cl)ccc1)C)O)c2O)C)/C=N/c1c(c(Cl)ccc1)C
• Canonical SMILES: Cc1cc2c(C(C)C)c(O)c(c(c2c(c1c1c(C)cc2c(c1O)c(/C=N/c1cccc(c1C)Cl)c(c(c2C(C)C)O)O)O)/C=N/c1cccc(c1C)Cl)O
• InChI: InChI=1S/C44H42Cl2N2O6/c1-19(2)33-25-15-21(5)35(41(51)37(25)27(39(49)43(33)53)17-47-31-13-9-11-29(45)23(31)7)36-22(6)16-26-34(20(3)4)44(54)40(50)28(38(26)42(36)52)18-48-32-14-10-12-30(46)24(32)8/h9-20,49-54H,1-8H3/b47-17+,48-18+
• InChIKey: UEXLXEOCAYUYCI-BIZJWJGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-2-{8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-1,6,7-trihydroxy-3-methyl-5-(propan-2-yl)naphthalen-2-yl}-3-methyl-5-(propan-2-yl)naphthalene-1,6,7-triol
• IUPAC Traditional name: 8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-2-{8-[(E)-N-(3-chloro-2-methylphenyl)carboximidoyl]-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl}-5-isopropyl-3-methylnaphthalene-1,6,7-triol

Database IDs

• PubChem SID: 164242379
• PubChem CID: 16396591

CALCULATED PROPERTIES

• Acid pKa: 7.788242
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 13.276061
• LogD (pH = 7.4): 13.113355
• Log P: 13.278348
• Molar Refractivity: 224.7952 cm^3
• Polarizability: 85.878494 Å^3
• Polar Surface Area: 146.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds