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Chemical ID: 7331499
Chemical ID:
7331499
Name [?]:
1-(4-benzhydrylpiperazin-1-yl)-4-(4-chlorophenyl)-phthalazine
SMILES [?]:
c1ccc(cc1)C(c2ccccc2)N3CCN(CC3)c4c5ccccc5c(nn4)c6ccc(cc6)Cl
InChi [?]:
InChI=1/C31H27ClN4/c32-26-17-15-23(16-18-26)29-27-13-7-8-14-28(27)31(34-33-29)36-21-19-35(20-22-36)30(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-18,30H,19-22H2
InChi Info:
AuxInfo=1/0/N:1,11,2,6,10,12,24,23,3,5,9,13,25,22,31,35,32,34,15,19,16,18,30,4,8,33,26,21,27,7,20,36,28,29,14,17/E:(1,2)(3,4,5,6)(9,10,11,12)(15,16)(17,18)(19,20)(21,22)(24,25)/rA:36nCCCCCCCCCCCCCNCCNCCCCCCCCCCNNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s7;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s26;d27;d20s28;s27;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H27ClN4 |
All Atoms: | 63 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.4423 |
Area: | 723.393 |
Solvation: | -2.64252 |
Coulombic: | -23.2874 |
Bond Count [?]
All: | 41 |
Single: | 27 |
Double: | 14 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 491.026 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.72 |
LogP (Chemaxon): | 7.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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