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PyBOP

CAT: 0926-KPC-1068-PI-03Size: 100 gDry Ice: NoHazardous: No
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CAT#:0926-KPC-1068-PI-03Size:100 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128625-52-5
MDL Number
MFCD00077411
Smiles
C1CCN (C1) [P+] (N2CCCC2) (N3CCCC3) ON4C5=CC=CC=C5N=N4.F[P-] (F) (F) (F) (F) F
Molecular Formula
C18H28N6OP2F6
Molecular Weight
520.39 g/mol
Controlled
No

Chemical Information

PyBOP
CAS Number128625-52-5
PubChem CID2724699
IUPAC Namebenzotriazol-1-yloxy(tripyrrolidin-1-yl)phosphanium hexafluorophosphate
Molecular FormulaC18H28F6N6OP2
Molecular Weight520.4
Topological Polar Surface Area49.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity500
SMILES
C1CCN(C1)[P+](N2CCCC2)(N3CCCC3)ON4C5=CC=CC=C5N=N4.F[P-](F)(F)(F)(F)F
InChI
InChI=1S/C18H28N6OP.F6P/c1-2-10-18-17(9-1)19-20-24(18)25-26(21-11-3-4-12-21,22-13-5-6-14-22)23-15-7-8-16-23;1-7(2,3,4,5)6/h1-2,9-10H,3-8,11-16H2;/q+1;-1
InChIKey
VIAFLMPQBHAMLI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of PyBOP
CAS: 128625-52-5
CID: 2724699
Formula: C18H28F6N6OP2
MW: 520.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight520.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass520.17040251
Monoisotopic Mass520.17040251
Topological Polar Surface Area49.7 Ų
Heavy Atom Count33
Formal Charge0
Complexity500
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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