Chemical ID: 7085682

c1ccc2cc(ccc2c1)C(=O)CC(c3ccc(cc3)Cl)C(C#N)c4ccc(cc4)Br
Chemical ID:
7085682
Name [?]:
2-(4-bromophenyl)-3-(4-chlorophenyl)-5-(2-naphthyl)-5-oxo-pentanenitrile
SMILES [?]:
c1ccc2cc(ccc2c1)C(=O)CC(c3ccc(cc3)Cl)C(C#N)c4ccc(cc4)Br
InChi [?]:
InChI=1/C27H19BrClNO/c28-23-11-7-20(8-12-23)26(17-30)25(19-9-13-24(29)14-10-19)16-27(31)22-6-5-18-3-1-2-4-21(18)15-22/h1-15,25-26H,16H2
InChi Info:
AuxInfo=1/0/N:1,2,10,3,8,7,26,30,16,20,27,29,17,19,5,13,23,9,15,25,4,6,28,18,14,22,11,31,21,24,12/E:(7,8)(9,10)(11,12)(13,14)/rA:31cCCCCCCCCCCCOCCCCCCCCClCCNCCCCCCBr/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;d1s9;s6;d11;s11;s13;s14;s15;d16;s17;d18;d15s19;s18;s14;s22;t23;s22;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H19BrClNO
All Atoms:50
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:13.4263
Area:677.718
Solvation:-3.51668
Coulombic:-15.2444
Bond Count [?]
All:34
Single:21
Double:12
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:488.803
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:7.26
LogP (Chemaxon):7.52

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Descriptor Annotations

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