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Chemical ID: 5416164
Chemical ID:
5416164
Name [?]:
2-tert-butyl-4-[(2,4,5-trimethoxyphenyl)methylene]-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILES [?]:
CC(C)(C)C1Cc2c(c3ccccc3nc2C(=Cc4cc(c(cc4OC)OC)OC)C1)C(=O)O
InChi [?]:
InChI=1/C28H31NO5/c1-28(2,3)18-12-17(11-16-13-23(33-5)24(34-6)15-22(16)32-4)26-20(14-18)25(27(30)31)19-9-7-8-10-21(19)29-26/h7-11,13,15,18H,12,14H2,1-6H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,3,4,26,30,28,11,12,10,13,18,31,20,6,23,19,17,5,9,7,14,24,21,22,8,16,32,2,15,33,34,25,29,27/E:(1,2,3)(30,31)/rA:34cCCCCCCCCCCCCCCNCCCCCCCCCOCOCOCCCOO/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;s11;d12;s9s13;d14;d7s15;s16;w17;s18;s19;d20;s21;d22;d19s23;s24;s25;s22;s27;s21;s29;s5s17;s8;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H31NO5 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.53459 |
Area: | 642.931 |
Solvation: | -6.53869 |
Coulombic: | -55.7154 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 461.549 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.1 |
LogP (Chemaxon): | 5.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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