1H-Pyrrole-2,5-dione, 1-[4-[1-[4-[4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)phenoxy]phenyl]-1-(6-oxido-6H-dibenz[C,E][1,2]oxaphosphorin-6-yl)ethyl]phenyl]-
Properties
- Molecular formula
- C40H27N2O7P
- Molar mass
- 678.64 g/mol
- Exact mass
- 678.1556 Da
- logP
- 7.26Crippen estimate
- Polar surface area
- 110.3 Ų
- H-bond donors / acceptors
- 0 / 7
- Rotatable bonds
- 7
Hazards
No GHS classification is on file for this compound. That is not evidence that it is harmless.
Identifiers
CAS number
1683589-55-0SMILES
CC(C1=CC=C(C=C1)N2C(=O)C=CC2=O)(C3=CC=C(C=C3)OC4=CC=C(C=C4)N5C(=O)C=CC5=O)P6(=O)C7=CC=CC=C7C8=CC=CC=C8O6InChIKey
PDDWXUYQCFAWLU-UHFFFAOYSA-NInChI
InChI=1S/C40H27N2O7P/c1-40(26-10-14-28(15-11-26)41-36(43)22-23-37(41)44,50(47)35-9-5-3-7-33(35)32-6-2-4-8-34(32)49-50)27-12-18-30(19-13-27)48-31-20-16-29(17-21-31)42-38(45)24-25-39(42)46/h2-25H,1H3Characterization data
Calculated from the structure, in the form journals print them.
¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.78 (dd, J = 7.7, 1.6 Hz, 1H), 7.76 (dd, J = 7.7, 1.6 Hz, 1H), 7.71 (dd, J = 7.7, 1.6 Hz, 1H), 7.54 (m, J = 7.7, 1.6 Hz, 1H), 7.49 (m, J = 7.7, 1.6 Hz, 1H), 7.44 (m, J = 7.7, 1.6 Hz, 1H), 7.43 (d, J = 7.7 Hz, 2H), 7.43 (m, J = 7.7, 1.6 Hz, 1H), 7.40 (d, J = 7.7 Hz, 2H), 7.31 (dd, J = 7.7, 1.6 Hz, 1H), 7.18 (d, J = 7.7 Hz, 2H), 7.16 (d, J = 7.7 Hz, 2H), 7.08 (s, 2H), 7.08 (s, 2H), 7.00 (d, J = 7.7 Hz, 2H), 6.99 (d, J = 7.7 Hz, 2H), 1.86 (s, 3H).¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 169.0, 169.0, 155.0, 153.1, 149.5, 146.3, 144.1, 143.2, 138.9, 135.6, 134.9, 134.9, 134.5, 133.8, 132.8, 129.3, 128.3, 128.2, 126.7, 126.7, 126.6, 126.6, 126.2, 122.0, 120.6, 120.3, 119.1, 118.9, 62.7, 22.0.[M + H]+
[M + H]+ Calcd for C40H28N2O7P 679.1629[M + Na]+
[M + Na]+ Calcd for C40H27N2NaO7P 701.1448[M − H]−
[M − H]− Calcd for C40H26N2O7P 677.1483Elemental analysis
Anal. Calcd for C40H27N2O7P: C, 70.79; H, 4.01; N, 4.13.Weigh it out
Type any one amount. The others follow from the molar mass.
Work with 1H-Pyrrole-2,5-dione, 1-[4-[1-[4-[4-(2,5-dihydro-2,5-dioxo-1H-pyrrol-1-yl)phenoxy]phenyl]-1-(6-oxido-6H-dibenz[C,E][1,2]oxaphosphorin-6-yl)ethyl]phenyl]-
Similar compounds
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N-(4-Methylphenyl)maleimide1631-28-335 % similar
N-(2-Methoxyphenyl)maleimide17392-68-634 % similar
1-(3-Methoxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione3007-23-633 % similar
N-(4-Acetylphenyl)maleimide1082-85-533 % similar
N-(4-Carboxyphenyl)maleimide17057-04-433 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.