3,4-diethyl 1-(4-{4-[3,4-bis(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]phenyl}phenyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate

• ChemBase ID: 137006
• Molecular Formular: C36H40N2O8
• Molecular Mass: 628.7114
• Monoisotopic Mass: 628.27846625
• SMILES: CCOC(=O)c1c(n(c(c1C(=O)OCC)C)c1ccc(cc1)c1ccc(cc1)n1c(c(c(c1C)C(=O)OCC)C(=O)OCC)C)C
• Canonical SMILES: CCOC(=O)c1c(C(=O)OCC)c(n(c1C)c1ccc(cc1)c1ccc(cc1)n1c(C)c(c(c1C)C(=O)OCC)C(=O)OCC)C
• InChI: InChI=1S/C36H40N2O8/c1-9-43-33(39)29-21(5)37(22(6)30(29)34(40)44-10-2)27-17-13-25(14-18-27)26-15-19-28(20-16-26)38-23(7)31(35(41)45-11-3)32(24(38)8)36(42)46-12-4/h13-20H,9-12H2,1-8H3
• InChIKey: MYAAGCNPJREQBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl 1-(4-{4-[3,4-bis(ethoxycarbonyl)-2,5-dimethyl-1H-pyrrol-1-yl]phenyl}phenyl)-2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl 1-(4-{4-[3,4-bis(ethoxycarbonyl)-2,5-dimethylpyrrol-1-yl]phenyl}phenyl)-2,5-dimethylpyrrole-3,4-dicarboxylate
• Synonyms: Tetraethyl 1,1′-(1,1′-biphenyl-4,4′-diyl)bis(2,5-dimethyl-1H-pyrrole-3,4-dicarboxylate); 1,1′-(1,1′-联苯基-4,4′-二基)二(2,5-二甲基-1H-吡咯-3,4-二羧酸)四乙酯

Database IDs

• CAS Number: 56913-55-4
• MDL Number: MFCD00274284
• PubChem SID: 162231272; 24868759
• PubChem CID: 5012191

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 6.7798
• LogD (pH = 7.4): 6.7798
• Log P: 6.7798
• Molar Refractivity: 198.3934 cm^3
• Polarizability: 69.34541 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215-218 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C36H40N2O8