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Chemical ID: 5201017
Chemical ID:
5201017
Name [?]:
1-methyl-2-phenyl-5-(5-phenyl-5H-pyrrol-2-yl)-pyrrole
SMILES [?]:
Cn1c(ccc1C2=NC(C=C2)c3ccccc3)c4ccccc4
InChi [?]:
InChI=1/C21H18N2/c1-23-20(17-10-6-3-7-11-17)14-15-21(23)19-13-12-18(22-19)16-8-4-2-5-9-16/h2-15,18H,1H3
InChi Info:
AuxInfo=1/0/N:1,15,21,14,16,20,22,13,17,19,23,10,11,4,5,12,18,9,7,3,6,8,2/E:(4,5)(6,7)(8,9)(10,11)/rA:23cCNCCCCCNCCCCCCCCCCCCCCC/rB:s1;s2;d3;s4;s2d5;s6;d7;s8;s9;s7d10;s9;s12;d13;s14;d15;d12s16;s3;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18N2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4426 |
Area: | 506.291 |
Solvation: | -2.21465 |
Coulombic: | -16.3059 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.381 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.94 |
LogP (Chemaxon): | 4.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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