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Chemical ID: 5928821
Chemical ID:
5928821
Name [?]:
4-chloro-8-(4-chlorophenyl)-N-(1,1,3,3-tetramethylbutyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cc(cc2)Cl)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C21H25Cl2N3/c1-20(2,3)13-21(4,5)25-19-18(14-6-8-15(22)9-7-14)24-17-11-10-16(23)12-26(17)19/h6-12,25H,13H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,21,25,22,24,17,18,15,5,20,23,16,13,11,10,2,6,26,19,12,9,14/E:(1,2,3)(4,5)(6,7)(8,9)/rA:26nCCCCCCCCNCCNCNCCCCClCCCCCCCl/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s16;s11;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25Cl2N3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5806 |
Area: | 555.281 |
Solvation: | -1.30137 |
Coulombic: | -27.3293 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 390.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 7.58 |
LogP (Chemaxon): | 6.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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