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Chemical ID: 5116465
Chemical ID:
5116465
Name [?]:
diethyl 2-(4-tritylphenyl)aminobut-2-enedioate
SMILES [?]:
CCOC(=O)C=C(C(=O)OCC)Nc1ccc(cc1)C(c2ccccc2)(c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C33H31NO4/c1-3-37-31(35)24-30(32(36)38-4-2)34-29-22-20-28(21-23-29)33(25-14-8-5-9-15-25,26-16-10-6-11-17-26)27-18-12-7-13-19-27/h5-24,34H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,24,30,36,23,25,29,31,35,37,22,26,28,32,34,38,16,18,15,19,6,21,27,33,17,14,7,4,8,20,13,5,9,3,10/E:(5,6,7)(8,9,10,11,12,13)(14,15,16,17,18,19)(20,21)(22,23)(25,26,27)/rA:38nCCOCOCCCOOCCNCCCCCCCCCCCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;d8;s8;s10;s11;s7;s13;s14;d15;s16;d17;d14s18;s17;s20;s21;d22;s23;d24;d21s25;s20;s27;d28;s29;d30;d27s31;s20;s33;d34;s35;d36;d33s37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C33H31NO4 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.2826 |
Area: | 755.722 |
Solvation: | -3.61049 |
Coulombic: | -57.9101 |
Bond Count [?]
All: | 41 |
Single: | 26 |
Double: | 15 |
Rotors: | 12 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 505.604 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 8.83 |
LogP (Chemaxon): | 7.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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