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Chemical ID: 4839741
Chemical ID:
4839741
Name [?]:
4-(3,3,6,6-tetramethyl-1,8-dioxo-2,4,5,7,9,10-hexahydroacridin-9-yl)benzonitrile
SMILES [?]:
CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)c4ccc(cc4)C#N)C(=O)C1)C
InChi [?]:
InChI=1/C24H26N2O2/c1-23(2)9-16-21(18(27)11-23)20(15-7-5-14(13-25)6-8-15)22-17(26-16)10-24(3,4)12-19(22)28/h5-8,20,26H,9-12H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,28,15,16,19,21,18,22,3,10,27,12,23,20,17,4,8,25,13,6,5,7,2,11,24,9,26,14/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(16,17)(18,19)(21,22)(23,24)(27,28)/rA:28nCCCCCCCCNCCCCOCCCCCCCCCNCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s8;s10;s11;s7s12;d13;s11;s11;s6;s17;d18;s19;d20;d17s21;s20;t23;s5;d25;s2s25;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H26N2O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4502 |
Area: | 554.803 |
Solvation: | -3.41992 |
Coulombic: | -29.9429 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 374.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.86 |
LogP (Chemaxon): | 3.06 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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