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Chemical ID: 7967258
Chemical ID:
7967258
Name [?]:
4-(4-chlorophenyl)-7-phenyl-9-(p-tolyl)-5,7,8-triazabicyclo[4.3.0]nona-4,8,10-triene
SMILES [?]:
Cc1ccc(cc1)c2c3c(n(n2)c4ccccc4)N=C(CC3)c5ccc(cc5)Cl
InChi [?]:
InChI=1/C25H20ClN3/c1-17-7-9-19(10-8-17)24-22-15-16-23(18-11-13-20(26)14-12-18)27-25(22)29(28-24)21-5-3-2-4-6-21/h2-14H,15-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,14,18,3,7,4,6,24,28,25,27,22,21,2,23,5,26,13,9,20,8,10,29,19,12,11/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:29nCCCCCCCCCCNNCCCCCCNCCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s11;s13;d14;s15;d16;d13s17;s10;d19;s20;s9s21;s20;s23;d24;s25;d26;d23s27;s26;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6865,-1.2011;.0244,-2.0665,-1.2145;.0401,-2.7722,-.0132;.0368,-2.0796,1.1958;.0229,-.6995,1.1975;.0597,-4.2561,-.0214;.7172,-5.0681,.8971;.4838,-6.3896,.5414;-.291,-6.3755,-.572;-.5494,-5.0346,-.8996;-.7546,-7.4982,-1.268;.0367,-8.6359,-1.3596;-.4236,-9.7418,-2.047;-1.6709,-9.7172,-2.6436;-2.4611,-8.5857,-2.5547;-2.0092,-7.4787,-1.8635;.9887,-7.4231,1.2652;1.4802,-7.1882,2.4492;1.4323,-5.8435,3.1143;1.5616,-4.707,2.0931;2.1155,-8.3008,3.1729;2.6509,-8.0946,4.4484;3.2446,-9.1415,5.1204;3.3118,-10.3955,4.5353;2.7836,-10.607,3.2721;2.1818,-9.5708,2.5908;4.0619,-11.708,5.3888;
Chemical Details
Atom Count
Formula: | C12H17NO |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2635 |
Area: | 620.843 |
Solvation: | -2.25761 |
Coulombic: | -15.1256 |
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: | 6.34 |
LogP (Chemaxon): | 7.04 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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