Chemical ID: 6496482

COc1cc(cc(c1)OC)C(=O)Sc2c(c(cc(n2)c3ccccc3)c4ccccc4)C#N
Chemical ID:
6496482
Name [?]:
2-(3,5-dimethoxybenzoyl)sulfanyl-4,6-diphenyl-pyridine-3-carbonitrile
SMILES [?]:
COc1cc(cc(c1)OC)C(=O)Sc2c(c(cc(n2)c3ccccc3)c4ccccc4)C#N
InChi [?]:
InChI=1/C27H20N2O3S/c1-31-21-13-20(14-22(15-21)32-2)27(30)33-26-24(17-28)23(18-9-5-3-6-10-18)16-25(29-26)19-11-7-4-8-12-19/h3-16H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,29,23,28,30,22,24,27,31,21,25,4,6,8,17,32,26,20,5,3,7,16,15,18,14,11,33,19,12,2,9,13/E:(1,2)(5,6)(7,8)(9,10)(11,12)(13,14)(21,22)(31,32)/rA:33nCOCCCCCCOCCOSCCCCCNCCCCCCCCCCCCCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;d11;s11;s13;s14;d15;s16;d17;d14s18;s18;s20;d21;s22;d23;d20s24;s16;s26;d27;s28;d29;d26s30;s15;t32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H20N2O3S
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:11.7085
Area:680.936
Solvation:-5.31487
Coulombic:-34.7014
Bond Count [?]
All:36
Single:22
Double:13
Rotors:7
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:452.525
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.19
LogP (Chemaxon):6.33

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Experimental Annotations

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Descriptor Annotations

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