Chemical ID: 7967244

Cc1ccc(cc1)n2c3c(c(n2)c4ccccc4)CCC(=N3)c5ccc(cc5)OC
Chemical ID:
7967244
Name [?]:
3-(4-methoxyphenyl)-7-phenyl-9-(p-tolyl)-2,8,9-triazabicyclo[4.3.0]nona-2,7,10-triene
SMILES [?]:
Cc1ccc(cc1)n2c3c(c(n2)c4ccccc4)CCC(=N3)c5ccc(cc5)OC
InChi [?]:
InChI=1/C26H23N3O/c1-18-8-12-21(13-9-18)29-26-23(25(28-29)20-6-4-3-5-7-20)16-17-24(27-26)19-10-14-22(30-2)15-11-19/h3-15H,16-17H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,16,15,17,14,18,3,7,24,28,4,6,25,27,19,20,2,23,13,5,26,10,21,11,9,22,12,8,29/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:30nCCCCCCCNCCCNCCCCCCCCCNCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;d14;s15;d16;d13s17;s10;s19;s20;s9d21;s21;s23;d24;s25;d26;d23s27;s26;s29;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6874,-1.2002;.0239,-2.0683,-1.2113;.0391,-2.7707,-.0132;.0359,-2.0814,1.1925;.0229,-.7004,1.1966;.0572,-4.1705,-.0209;.6963,-4.9651,.8725;.4473,-6.2809,.5041;-.3482,-6.2615,-.637;-.5885,-5.0001,-.9518;-.846,-7.4515,-1.3709;-.0585,-8.5974,-1.4608;-.5263,-9.7013,-2.1446;-1.7744,-9.6713,-2.7401;-2.5604,-8.5363,-2.654;-2.1048,-7.4288,-1.9677;.9974,-7.4424,1.2928;2.3043,-6.9803,1.9493;2.1722,-5.5961,2.515;1.4437,-4.6631,1.9671;2.9017,-5.2754,3.7505;3.6992,-6.2462,4.3672;4.3807,-5.9406,5.5239;4.2774,-4.6708,6.0794;3.4864,-3.7031,5.4712;2.8057,-3.9966,4.3109;4.9511,-4.3746,7.2203;4.6486,-3.0145,7.5374;

Chemical Details

Atom Count
Formula:C13H19NO
All Atoms:53
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:12.0035
Area:623.083
Solvation:-3.57356
Coulombic:-21.2666
Bond Count [?]
All:57
Single:45
Double:12
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:393.48
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:5.64
LogP (Chemaxon):6.27

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