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Chemical ID: 4922937
Chemical ID:
4922937
Name [?]:
4-bromobut-2-enyl-triphenyl-phosphonium
SMILES [?]:
c1ccc(cc1)[P+](CC=CCBr)(c2ccccc2)c3ccccc3
InChi [?]:
InChI=1/C22H21BrP/c23-18-10-11-19-24(20-12-4-1-5-13-20,21-14-6-2-7-15-21)22-16-8-3-9-17-22/h1-17H,18-19H2/q+1
InChi Info:
AuxInfo=1/0/N:1,16,22,2,6,15,17,21,23,10,9,3,5,14,18,20,24,11,8,4,13,19,12,7/E:(1,2,3)(4,5,6,7,8,9)(12,13,14,15,16,17)(20,21,22)/CRV:24+1/rA:24nCCCCCCP+CCCCBrCCCCCCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;w9;s10;s11;s7;s13;d14;s15;d16;d13s17;s7;s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21BrP+ |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -9.73546 |
Area: | 553.321 |
Solvation: | -23.5685 |
Coulombic: | 17.0031 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 396.28 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 7.26 |
LogP (Chemaxon): | 6.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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