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Chemical ID: 7964357
Chemical ID:
7964357
Name [?]:
4-(4-bromophenyl)-2-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-6-(4-fluorophenyl)-pyridine
SMILES [?]:
c1cc(ccc1c2cc(cc(n2)c3ccc4c(c3)OCCO4)c5ccc(cc5)Br)F
InChi [?]:
InChI=1/C25H17BrFNO2/c26-20-6-1-16(2-7-20)19-13-22(17-3-8-21(27)9-4-17)28-23(14-19)18-5-10-24-25(15-18)30-12-11-29-24/h1-10,13-15H,11-12H2
InChi Info:
AuxInfo=1/0/N:24,28,1,5,14,25,27,2,4,15,21,20,8,10,18,23,6,13,9,26,3,7,11,16,17,29,30,12,22,19/E:(1,2)(3,4)(6,7)(8,9)/rA:30nCCCCCCCCCCCNCCCCCCOCCOCCCCCCBrF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;d7s11;s11;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s9;s23;d24;s25;d26;d23s27;s26;s3;/rC:-.0168,1.3896,.0097;1.1696,2.0935,.0021;2.3788,1.4171,-.0135;2.4023,.0316,-.0216;1.2207,-.6804,-.0142;.0021,-.0041,.002;-1.271,-.7653,.0101;-2.482,-.0796,.0205;-3.6747,-.8059,.0275;-3.6025,-2.2006,.0239;-2.3536,-2.8144,.0134;-1.2417,-2.0911,.0018;-2.2647,-4.2947,.0094;-3.4254,-5.0667,.0103;-3.3324,-6.4395,.0095;-2.0882,-7.0718,.0058;-.9311,-6.3092,-.0012;-1.0231,-4.9207,-.0011;.3207,-6.8366,-.0239;.257,-8.1949,.3981;-.8264,-8.901,-.4255;-2.0958,-8.4299,.0147;-4.9866,-.1128,.0391;-6.1677,-.8522,.0519;-7.3853,-.2028,.0626;-7.4346,1.1805,.0607;-6.2642,1.9194,.0481;-5.0416,1.2796,.0432;-9.1066,2.0638,.0749;3.5383,2.1104,-.0213;
Chemical Details
Atom Count
Formula: | C9H10BrFO |
All Atoms: | 47 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3118 |
Area: | 626.375 |
Solvation: | -4.34756 |
Coulombic: | -28.3634 |
Bond Count [?]
All: | 51 |
Single: | 39 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 462.31 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 7.35 |
LogP (Chemaxon): | 6.83 |
Name Annotations
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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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