Molecule

ID:128720

General Information
Structure
MolImage
Molecular Formula
C₂₁₆H₂₂₈F₇₂N₁₂O₃₀P₁₂
Molecular Mass
5211.7540824
Exact Mass
5209.23860536
Charge
0
InChI
InChI=1S/2C54H66O15.3C36H32N4.12F6P/c2*1-7-43-44-8-2-14-50(43)65-38-32-59-26-20-56-22-28-61-34-40-67-52-16-5-12-48-47(52)11-6-18-54(48)69-42-36-63-30-24-57-23-29-62-35-41-68-53-17-4-9-45-46(53)10-3-15-51(45)66-39-33-60-27-21-55-19-25-58-31-37-64-49(44)13-1;3*1-2-30-4-3-29(1)25-37-17-9-33(10-18-37)35-13-21-39(22-14-35)27-31-5-7-32(8-6-31)28-40-23-15-36(16-24-40)34-11-19-38(26-30)20-12-34;12*1-7(2,3,4,5)6/h2*1-18H,19-42H2;3*1-24H,25-28H2;;;;;;;;;;;;/q;;3*+4;12*-1
InChIKey
ROLRJLKBOAVDIY-UHFFFAOYSA-N
Canonic Smiles
c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C[n+]3ccc(c4cc[n+](C2)cc4)cc3)cc1.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C[n+]3ccc(c4cc[n+](C2)cc4)cc3)cc1.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(C[n+]3ccc(c4cc[n+](C2)cc4)cc3)cc1.O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2cccc3c(OCCOCCOCCOCCOc4c5c(c(OCCOCC1)ccc5)ccc4)cccc23.O1CCOCCOc2cccc3c2cccc3OCCOCCOCCOCCOc2cccc3c(OCCOCCOCCOCCOc4c5c(c(OCCOCC1)ccc5)ccc4)cccc23.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
Isomeric Smiles
c1cc2c3cccc2OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc3c1.c1cc2c3cccc2OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc2cccc4c2cccc4OCCOCCOCCOCCOc3c1.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.c1cc2ccc1C[n+]1ccc(cc1)c1cc[n+](cc1)Cc1ccc(cc1)C[n+]1ccc(cc1)c1cc[n+](cc1)C2.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F.F[P-](F)(F)(F)(F)F
Calculated Properties
JChem
H Acceptors
15
H Donor
0
LogD (pH = 5.5)
7.0047855
LogD (pH = 7.4)
7.0047855
Log P
7.0047855
Molar Refractivity
259.7883
Polarizability
105.792336
Polar Surface Area
138.45
Rotatable Bonds
0
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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