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Chemical ID: 6685105
Chemical ID:
6685105
Name [?]:
2-[4-[2-(4-benzooxazol-2-ylphenyl)vinyl]phenyl]benzooxazole
SMILES [?]:
c1ccc2c(c1)nc(o2)c3ccc(cc3)C=Cc4ccc(cc4)c5nc6ccccc6o5
InChi [?]:
InChI=1/C28H18N2O2/c1-3-7-25-23(5-1)29-27(31-25)21-15-11-19(12-16-21)9-10-20-13-17-22(18-14-20)28-30-24-6-2-4-8-26(24)32-28/h1-18H
InChi Info:
AuxInfo=1/0/N:1,28,2,29,6,27,3,30,16,17,12,14,19,23,11,15,20,22,13,18,10,21,5,26,4,31,8,24,7,25,9,32/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12,13,14)(15,16,17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:32nCCCCCCNCOCCCCCCCCCCCCCCCNCCCCCCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s4s8;s8;s10;d11;s12;d13;d10s14;s13;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s25;s26;d27;s28;d29;d26s30;s24s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H18N2O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4827 |
Area: | 638.223 |
Solvation: | -2.47288 |
Coulombic: | -34.9035 |
Bond Count [?]
All: | 37 |
Single: | 22 |
Double: | 15 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 414.455 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 6.93 |
LogP (Chemaxon): | 8.2 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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