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Chemical ID: 6668640
Chemical ID:
6668640
Name [?]:
3-(4-cyanophenyl)-1-[4-[[4-[(4-cyanophenyl)carbamoylamino]phenyl]methyl]phenyl]-urea
SMILES [?]:
c1cc(ccc1Cc2ccc(cc2)NC(=O)Nc3ccc(cc3)C#N)NC(=O)Nc4ccc(cc4)C#N
InChi [?]:
InChI=1/C29H22N6O2/c30-18-22-5-13-26(14-6-22)34-28(36)32-24-9-1-20(2-10-24)17-21-3-11-25(12-4-21)33-29(37)35-27-15-7-23(19-31)8-16-27/h1-16H,17H2,(H2,32,34,36)(H2,33,35,37)
InChi Info:
AuxInfo=1/1/N:1,5,9,13,32,34,20,22,2,4,10,12,31,35,19,23,7,36,24,6,8,33,21,3,11,30,18,27,15,37,25,26,14,29,17,28,16/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)(30,31)(32,33)(34,35)(36,37)/gE:(1,2)/rA:37nCCCCCCCCCCCCCNCONCCCCCCCNNCONCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;t24;s3;s26;d27;s27;s29;s30;d31;s32;d33;d30s34;s33;t36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H22N6O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.2036 |
Area: | 787.432 |
Solvation: | -4.48217 |
Coulombic: | -76.4457 |
Bond Count [?]
All: | 40 |
Single: | 24 |
Double: | 14 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 486.524 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 8 |
XLogP: | 3.93 |
LogP (Chemaxon): | 6.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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