8-[(E)-N-(2,4-dichlorophenyl)carboximidoyl]-2-{8-[(E)-N-(2,4-dichlorophenyl)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: 188129
• Molecular Formular: C42H36Cl4N2O6
• Molecular Mass: 806.55704
• Monoisotopic Mass: 804.1327476
• 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(cc(cc1)Cl)Cl)O)c2O)C)/C=N/c1c(cc(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)/N=C/c1c(O)c(O)c(c2c1c(O)c(c(c2)C)c1c(C)cc2c(c1O)c(/C=N/c1ccc(cc1Cl)Cl)c(c(c2C(C)C)O)O)C(C)C
• InChI: InChI=1S/C42H36Cl4N2O6/c1-17(2)31-23-11-19(5)33(39(51)35(23)25(37(49)41(31)53)15-47-29-9-7-21(43)13-27(29)45)34-20(6)12-24-32(18(3)4)42(54)38(50)26(36(24)40(34)52)16-48-30-10-8-22(44)14-28(30)46/h7-18,49-54H,1-6H3/b47-15+,48-16+
• InChIKey: GOUAOAVDAWUAGX-JBNRFCFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[(E)-N-(2,4-dichlorophenyl)carboximidoyl]-2-{8-[(E)-N-(2,4-dichlorophenyl)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-(2,4-dichlorophenyl)carboximidoyl]-2-{8-[(E)-N-(2,4-dichlorophenyl)carboximidoyl]-1,6,7-trihydroxy-5-isopropyl-3-methylnaphthalen-2-yl}-5-isopropyl-3-methylnaphthalene-1,6,7-triol

Database IDs

• PubChem SID: 164244039
• PubChem CID: 16396981

CALCULATED PROPERTIES

• Acid pKa: 7.7869096
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 13.457367
• LogD (pH = 7.4): 13.294131
• Log P: 13.459595
• Molar Refractivity: 224.3224 cm^3
• Polarizability: 86.09459 Å^3
• Polar Surface Area: 146.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds