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CAS 117271-77-9 Cyclobis(paraquat-1,4-phenylene) Tetrakis(hexafluorophosphate) molecular structure lightbox
CAS RN: 117271-77-9

Cyclobis(paraquat-1,4-phenylene) Tetrakis(hexafluorophosphate)

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  • Product code: ICTC1749
  • Purity/Analytical Methods: >94.0%(HPLC)
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117271-77-9 / 5,12,19,26-tetrazoniaheptacyclo[24.2.2.22,5.27,10.212,15.216,19.221,24]tetraconta-1(29),2(40),3,5(39),7,9,12,14,16(34),17,19(33),21(32),22,24(31),26(30),27,35,37-octadecaene tetrahexafluorophosphate

Cyclobis(paraquat-1,4-phenylene) Tetrakis(hexafluorophosphate) | DTXSID00452863 | RefChem:334894

Standard CAS: 117271-77-9 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117271-77-9
Multi CAS
Yes
Molecular Formula
C36H32F24N4P4
Molecular Weight
1100.500000
Exact Mass
1100.119421
SMILES
C1C2=CC=C(C[N+]3=CC=C(C=C3)C4=CC=[N+](CC5=CC=C(C[N+]6=CC=C(C=C6)C7=CC=[N+]1C=C7)C=C5)C=C4)C=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
InChI
InChI=1S/C36H32N4.4F6P/c1-2-30-4-3-29(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;4*1-7(2,3,4,5)6/h1-24H,25-28H2;;;;/q+4;4*-1
InChIKey
ORRBEFRZPYDCAJ-UHFFFAOYSA-N
Synonyms
Cyclobis(paraquat-1,4-phenylene) Tetrakis(hexafluorophosphate) DTXSID00452863 RefChem:334894 DTXCID90403682 679-956-1

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
36
Fraction Csp3
0.11
H-bond acceptors
28
Molar refractivity
208.1
TPSA
15.52

LogP / Solubility

WLOGP
18.21
MLOGP
16.13
XLogP3
18.21
Consensus LogP
17.52
Log S (ESOL)
-18.53
Class (ESOL)
Insoluble
Log S (Ali)
-21.73
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-21.93
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364

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