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

• ChemBase ID: 136939
• Molecular Formular: C30H36N2O8
• Molecular Mass: 552.61544
• Monoisotopic Mass: 552.24716612
• SMILES: CCOC(=O)c1c(n(c(c1C(=O)OCC)C)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)n1c(C)c(c(c1C)C(=O)OCC)C(=O)OCC)C
• InChI: InChI=1S/C30H36N2O8/c1-9-37-27(33)23-17(5)31(18(6)24(23)28(34)38-10-2)21-13-15-22(16-14-21)32-19(7)25(29(35)39-11-3)26(20(32)8)30(36)40-12-4/h13-16H,9-12H2,1-8H3
• InChIKey: QHZVCUYLHZZXQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 83607-08-3
• MDL Number: MFCD00274283
• PubChem SID: 24868757; 162231206
• PubChem CID: 3494754

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0954
• LogD (pH = 7.4): 5.0954
• Log P: 5.0954
• Molar Refractivity: 173.2572 cm^3
• Polarizability: 58.42629 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 174-178 °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): C30H36N2O8