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Chemical ID: 4624217
Chemical ID:
4624217
Name [?]:
3,4,9-triphenyl-8-(4-phenylphenyl)-1,2,5,7-tetrazabicyclo[4.3.0]nona-2,4,6,8-tetraene
SMILES [?]:
c1ccc(cc1)c2ccc(cc2)c3c(n4c(n3)nc(c(n4)c5ccccc5)c6ccccc6)c7ccccc7
InChi [?]:
InChI=1/C35H24N4/c1-5-13-25(14-6-1)26-21-23-29(24-22-26)33-34(30-19-11-4-12-20-30)39-35(37-33)36-31(27-15-7-2-8-16-27)32(38-39)28-17-9-3-10-18-28/h1-24H
InChi Info:
AuxInfo=1/0/N:1,31,25,37,2,6,30,32,24,26,36,38,3,5,29,33,23,27,35,39,8,12,9,11,4,7,28,22,10,34,19,20,13,14,16,18,17,21,15/E:(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/rA:39nCCCCCCCCCCCCCCNCNNCCNCCCCCCCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;s13d16;s16;d18;s19;s15d20;s20;s22;d23;s24;d25;d22s26;s19;s28;d29;s30;d31;d28s32;s14;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C35H24N4 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.2082 |
Area: | 736.61 |
Solvation: | -2.20701 |
Coulombic: | -28.0358 |
Bond Count [?]
All: | 45 |
Single: | 26 |
Double: | 19 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 500.592 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 9.33 |
LogP (Chemaxon): | 9.42 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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