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Chemical ID: 6298965
Chemical ID:
6298965
Name [?]:
2-amino-4-[3-methoxy-4-[(2,4,6-trimethylphenyl)methoxy]phenyl]-4a,5,6,7-tetrahydro-4H-naphthalene-1,3,3-tricarbonitrile
SMILES [?]:
Cc1cc(c(c(c1)C)COc2ccc(cc2OC)C3C4CCCC=C4C(=C(C3(C#N)C#N)N)C#N)C
InChi [?]:
InChI=1/C30H30N4O2/c1-18-11-19(2)25(20(3)12-18)15-36-26-10-9-21(13-27(26)35-4)28-23-8-6-5-7-22(23)24(14-31)29(34)30(28,16-32)17-33/h7,9-13,23,28H,5-6,8,15,34H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,36,18,23,22,24,21,13,12,7,3,15,34,9,29,31,2,6,4,14,25,20,26,5,11,16,19,27,28,35,30,32,33,17,10/E:(2,3)(11,12)(16,17)(19,20)(32,33)/rA:36cCCCCCCCCCOCCCCCCOCCCCCCCCCCCCNCNNCNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;s19;s20;s21;s22;s23;s20d24;s25;d26;s19s27;s28;t29;s28;t31;s27;s26;t34;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H30N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 11.7258 |
Area: | 716.525 |
Solvation: | -6.18737 |
Coulombic: | -41.9635 |
Bond Count [?]
All: | 39 |
Single: | 28 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 478.585 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 6.39 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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