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Chemical ID: 7967335
Chemical ID:
7967335
Name [?]:
4-(4-fluorophenyl)-7,9-diphenyl-5,7,8-triazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
c1ccc(cc1)c2c3ccc(nc3n(n2)c4ccccc4)c5ccc(cc5)F
InChi [?]:
InChI=1/C24H16FN3/c25-19-13-11-17(12-14-19)22-16-15-21-23(18-7-3-1-4-8-18)27-28(24(21)26-22)20-9-5-2-6-10-20/h1-16H
InChi Info:
AuxInfo=1/0/N:1,19,2,6,18,20,3,5,17,21,23,27,24,26,9,10,22,4,25,16,8,11,7,13,28,12,15,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:28nCCCCCCCCCCCNCNNCCCCCCCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s13;d7s14;s14;s16;d17;s18;d19;d16s20;s11;s22;d23;s24;d25;d22s26;s25;/rC:-.0167,1.3792,.0096;1.1686,2.0925,.0021;2.3774,1.4272,-.0129;2.4027,.0331,-.0206;1.2048,-.6804,-.013;.0021,-.0041,.002;3.6976,-.6874,-.0373;3.9894,-1.9614,.6262;3.24,-2.8416,1.4149;3.8503,-3.9732,1.8829;5.1904,-4.2157,1.5637;5.883,-3.3709,.8165;5.3352,-2.2612,.3395;5.8107,-1.2363,-.4399;4.7905,-.3044,-.6532;7.112,-1.1417,-.9468;8.1851,-1.6139,-.2019;9.4677,-1.5195,-.7051;9.6843,-.9557,-1.9491;8.6181,-.4847,-2.6933;7.3325,-.5808,-2.1982;5.8481,-5.4429,2.0727;5.1317,-6.3462,2.8567;5.7476,-7.4871,3.3278;7.0763,-7.736,3.0229;7.7923,-6.841,2.244;7.1831,-5.7001,1.7641;7.6756,-8.8544,3.4868;
Chemical Details
Atom Count
Formula: | C9H21NO |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2266 |
Area: | 567.939 |
Solvation: | -2.97186 |
Coulombic: | -19.5711 |
Bond Count [?]
All: | 48 |
Single: | 35 |
Double: | 13 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 365.402 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.04 |
LogP (Chemaxon): | 6.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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