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AI-10-49 100mg

CAT: 0628-A15521-100Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0628-A15521-100Size:100 mg
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CAS Number
1256094-72-0

Chemical Information

2,2'-(5,5'-((oxybis(ethane-2,1-diyl))bis(oxy))bis(pyridine-5,2-diyl))bis(6-(trifluoromethoxy)-1H-benzo[d]imidazole)
CAS Number1256094-72-0
PubChem CID49806644
IUPAC Name6-(trifluoromethoxy)-2-[5-[2-[2-[[6-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-3-pyridinyl]oxy]ethoxy]ethoxy]-2-pyridinyl]-1H-benzimidazole
Molecular FormulaC30H22F6N6O5
Molecular Weight660.5
XLogP6.2
Topological Polar Surface Area129
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Heavy Atom Count47
Formal Charge0
Complexity913
SMILES
C1=CC2=C(C=C1OC(F)(F)F)NC(=N2)C3=NC=C(C=C3)OCCOCCOC4=CN=C(C=C4)C5=NC6=C(N5)C=C(C=C6)OC(F)(F)F
InChI
InChI=1S/C30H22F6N6O5/c31-29(32,33)46-17-1-5-21-25(13-17)41-27(39-21)23-7-3-19(15-37-23)44-11-9-43-10-12-45-20-4-8-24(38-16-20)28-40-22-6-2-18(14-26(22)42-28)47-30(34,35)36/h1-8,13-16H,9-12H2,(H,39,41)(H,40,42)
InChIKey
WJBSSBFGPKTMQQ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-(5,5'-((oxybis(ethane-2,1-diyl))bis(oxy))bis(pyridine-5,2-diyl))bis(6-(trifluoromethoxy)-1H-benzo[d]imidazole)
CAS: 1256094-72-0
CID: 49806644
Formula: C30H22F6N6O5
MW: 660.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight660.5
XLogP36.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count15
Rotatable Bond Count12
Exact Mass660.15558680
Monoisotopic Mass660.15558680
Topological Polar Surface Area129 Ų
Heavy Atom Count47
Formal Charge0
Complexity913
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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