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Chemical ID: 7041508
Chemical ID:
7041508
Name [?]:
(4-benzhydrylpiperazin-1-yl)-(3,5,6-trimethylbenzofuran-2-yl)-methanone
SMILES [?]:
Cc1cc2c(c(oc2cc1C)C(=O)N3CCN(CC3)C(c4ccccc4)c5ccccc5)C
InChi [?]:
InChI=1/C29H30N2O2/c1-20-18-25-22(3)28(33-26(25)19-21(20)2)29(32)31-16-14-30(15-17-31)27(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,18-19,27H,14-17H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,11,33,24,30,23,25,29,31,22,26,28,32,16,18,15,19,3,9,2,10,5,21,27,4,8,20,6,12,17,14,13,7/E:(4,5)(6,7,8,9)(10,11,12,13)(14,15)(16,17)(23,24)/rA:33nCCCCCCOCCCCCONCCNCCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;s6;s4s7;d8;d2s9;s10;s6;d12;s12;s14;s15;s16;s17;s14s18;s17;s20;s21;d22;s23;d24;d21s25;s20;s27;d28;s29;d30;d27s31;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H30N2O2 |
All Atoms: | 63 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.3346 |
Area: | 672.907 |
Solvation: | -2.48804 |
Coulombic: | -36.2269 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 438.561 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.57 |
LogP (Chemaxon): | 6.36 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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