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Chemical ID: 7967243
Chemical ID:
7967243
Name [?]:
3-(4-methoxyphenyl)-7,9-diphenyl-2,8,9-triazabicyclo[4.3.0]nona-2,7,10-triene
SMILES [?]:
COc1ccc(cc1)C2=Nc3c(c(nn3c4ccccc4)c5ccccc5)CC2
InChi [?]:
InChI=1/C25H21N3O/c1-29-21-14-12-18(13-15-21)23-17-16-22-24(19-8-4-2-5-9-19)27-28(25(22)26-23)20-10-6-3-7-11-20/h2-15H,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,25,19,24,26,18,20,23,27,17,21,5,7,4,8,28,29,6,22,16,3,12,9,13,11,10,14,15,2/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:29nCOCCCCCCCNCCCNNCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s13;s22;d23;s24;d25;d22s26;s12;s9s28;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6679,-.3936,1.1192;1.164,.5618,1.9984;1.8404,.1721,3.1326;2.0276,-1.1889,3.3997;1.5257,-2.1469,2.5115;.8462,-1.7466,1.3828;2.7494,-1.6107,4.609;3.1978,-.6881,5.4146;3.9393,-1.0549,6.4933;4.4788,-2.3299,6.6038;5.1762,-2.3956,7.8057;5.0868,-1.2181,8.4003;4.3242,-.3597,7.5919;4.0159,.977,7.8708;3.9265,1.9009,6.8376;3.6217,3.2188,7.1162;3.4056,3.6189,8.4221;3.4943,2.7016,9.4532;3.793,1.3811,9.1809;5.8958,-3.5828,8.3304;5.3977,-4.8626,8.0952;6.0709,-5.9632,8.5855;7.238,-5.7974,9.3093;7.7369,-4.5292,9.5457;7.0748,-3.4219,9.0552;4.2744,-3.3723,5.5336;2.9267,-3.0809,4.8553;
Chemical Details
Atom Count
Formula: | C13H19NO |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4331 |
Area: | 600.337 |
Solvation: | -3.57536 |
Coulombic: | -21.5172 |
Bond Count [?]
All: | 54 |
Single: | 42 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.454 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.2 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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