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Chemical ID: 4275240
Chemical ID:
4275240
Name [?]:
2-(4-benzhydrylpiperazin-1-yl)-7-phenyl-3,5,7,8-tetrazabicyclo[4.3.0]nona-2,4,8,10-tetraene
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c4c5cnn(c5ncn4)c6ccccc6
InChi [?]:
InChI=1/C28H26N6/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)32-16-18-33(19-17-32)27-25-20-31-34(28(25)30-21-29-27)24-14-8-3-9-15-24/h1-15,20-21,26H,16-19H2
InChi Info:
AuxInfo=1/0/N:1,11,32,2,6,10,12,31,33,3,5,9,13,30,34,15,19,16,18,22,27,4,8,29,21,7,20,25,28,26,23,14,17,24/E:(1,2)(4,5,6,7)(8,9)(10,11,12,13)(14,15)(16,17)(18,19)(22,23)/rA:34nCCCCCCCCCCCCCNCCNCCCCCNNCNCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d21s24;s25;d26;d20s27;s24;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H26N6 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.7248 |
Area: | 672.711 |
Solvation: | -3.09295 |
Coulombic: | -32.4207 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 446.546 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.82 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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