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Chemical ID: 7966672
Chemical ID:
7966672
Name [?]:
8-(4-chlorophenyl)-5-phenyl-3-(p-tolyl)-2,6,7-triazabicyclo[4.3.0]nona-2,7,9-triene
SMILES [?]:
Cc1ccc(cc1)C2=Nc3cc(nn3C(C2)c4ccccc4)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C25H20ClN3/c1-17-7-9-18(10-8-17)22-15-24(20-5-3-2-4-6-20)29-25(27-22)16-23(28-29)19-11-13-21(26)14-12-19/h2-14,16,24H,15H2,1H3/t24-/m1/s1
InChi Info:
AuxInfo=1/0/N:1,20,19,21,18,22,3,7,4,6,24,28,25,27,16,11,2,5,23,17,26,8,12,15,10,29,9,13,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/it:im/rA:29cCCCCCCCCNCCCNNCCCCCCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s11;d12;s10s13;s14;s8s15;s15;s17;d18;s19;d20;d17s21;s12;s23;d24;s25;d26;d23s27;s26;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0056,-.6858,-1.2024;.0239,-2.0646,-1.2182;.0392,-2.7738,-.0132;.0359,-2.0777,1.1995;.0229,-.6988,1.1988;.0582,-4.2456,-.0213;.0656,-4.8656,-1.1694;-.0058,-6.224,-1.177;.2314,-7.1206,-2.1823;.0265,-8.4095,-1.6549;-.3236,-8.2931,-.3867;-.3601,-6.9428,-.0609;-.7088,-6.2916,1.2056;.0743,-4.9738,1.2924;-.3281,-7.1841,2.3587;.9908,-7.5577,2.5373;1.34,-8.3764,3.595;.3705,-8.8212,4.4742;-.9482,-8.4468,4.2961;-1.2968,-7.6247,3.2409;.1779,-9.685,-2.3991;.5593,-9.6712,-3.739;.6987,-10.8596,-4.4266;.4597,-12.064,-3.7872;.0801,-12.0827,-2.4561;-.0555,-10.8998,-1.7582;.6362,-13.5556,-4.6577;
Chemical Details
Atom Count
Formula: | C15H25NO |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.3001 |
Area: | 630.847 |
Solvation: | -2.47105 |
Coulombic: | -15.0577 |
Bond Count [?]
All: | 53 |
Single: | 41 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 397.899 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 6.62 |
LogP (Chemaxon): | 6.9 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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