Chemical ID: 5416164

CC(C)(C)C1Cc2c(c3ccccc3nc2C(=Cc4cc(c(cc4OC)OC)OC)C1)C(=O)O
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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