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DB2313

CAT: 0127-BUP00943-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP00943-01Size:5 mg
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CAS Number
2170606-74-1
Synonyms
Carboximidamide
Purity
=98%
Smiles
CC(C)NC(=N)c1ccc2nc([nH]c2c1)-c1ccc(OCc2cccc(COc3ccc(cc3)-c3nc4ccc(cc4[nH]3)C(=N)NC(C)C)c2F)cc1

Chemical Information

2,2'-((((2-Fluoro-1,3-phenylene)bis(methylene))bis(oxy))bis(4,1-phenylene))bis(N-isopropyl-1H-benzo[d]imidazole-6-carboximidamide)
CAS Number2170606-74-1
PubChem CID138556040
IUPAC Name2-[4-[[2-fluoro-3-[[4-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]phenoxy]methyl]phenyl]methoxy]phenyl]-N'-propan-2-yl-3H-benzimidazole-5-carboximidamide
Molecular FormulaC42H41FN8O2
Molecular Weight708.8
XLogP6.9
Topological Polar Surface Area153
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Heavy Atom Count53
Formal Charge0
Complexity1130
SMILES
CC(C)N=C(C1=CC2=C(C=C1)N=C(N2)C3=CC=C(C=C3)OCC4=C(C(=CC=C4)COC5=CC=C(C=C5)C6=NC7=C(N6)C=C(C=C7)C(=NC(C)C)N)F)N
InChI
InChI=1S/C42H41FN8O2/c1-24(2)46-39(44)28-12-18-34-36(20-28)50-41(48-34)26-8-14-32(15-9-26)52-22-30-6-5-7-31(38(30)43)23-53-33-16-10-27(11-17-33)42-49-35-19-13-29(21-37(35)51-42)40(45)47-25(3)4/h5-21,24-25H,22-23H2,1-4H3,(H2,44,46)(H2,45,47)(H,48,50)(H,49,51)
InChIKey
NUVPJXUYFGWDGB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2,2'-((((2-Fluoro-1,3-phenylene)bis(methylene))bis(oxy))bis(4,1-phenylene))bis(N-isopropyl-1H-benzo[d]imidazole-6-carboximidamide)
CAS: 2170606-74-1
CID: 138556040
Formula: C42H41FN8O2
MW: 708.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight708.8
XLogP36.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count7
Rotatable Bond Count12
Exact Mass708.33365074
Monoisotopic Mass708.33365074
Topological Polar Surface Area153 Ų
Heavy Atom Count53
Formal Charge0
Complexity1130
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

Alternative Products

CatalogName
BA2738-10DB2313
T69842-01DB2313 HCl
HY-124629ADB2313 (tetrahydrochloride)

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