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CAS 186043-67-4 HEXAKIS(1H,1H,9H-PERFLUORONONYLOXY)PHOSPHAZENE molecular structure lightbox
CAS RN: 186043-67-4

HEXAKIS(1H,1H,9H-PERFLUORONONYLOXY)PHOSPHAZENE

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  • Product code: starshine_CAS186043-67-4
  • Purity/Analytical Methods: >99.0%
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186043-67-4 / 2,2,4,4,6,6-hexakis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-1,3,5-triaza-2lambda5,4lambda5,6lambda5-triphosphacyclohexa-1,3,5-triene

Standard CAS: 186043-67-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
186043-67-4
Multi CAS
No
Molecular Formula
C54H18F96N3O6P3
Molecular Weight
2721.500000
Exact Mass
2720.887550
SMILES
C(C(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OP1(=NP(=NP(=N1)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OCC(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C54H18F96N3O6P3/c55-7(56)19(79,80)31(103,104)43(127,128)49(139,140)37(115,116)25(91,92)13(67,68)1-154-160(155-2-14(69,70)26(93,94)38(117,118)50(141,142)44(129,130)32(105,106)20(81,82)8(57)58)151-161(156-3-15(71,72)27(95,96)39(119,120)51(143,144)45(131,132)33(107,108)21(83,84)9(59)60,157-4-16(73,74)28(97,98)40(121,122)52(145,146)46(133,134)34(109,110)22(85,86)10(61)62)153-162(152-160,158-5-17(75,76)29(99,100)41(123,124)53(147,148)47(135,136)35(111,112)23(87,88)11(63)64)159-6-18(77,78)30(101,102)42(125,126)54(149,150)48(137,138)36(113,114)24(89,90)12(65)66/h7-12H,1-6H2
InChIKey
ZVDUXGKGHNHXGM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
162
Fraction Csp3
1
Rotatable bonds
60
H-bond acceptors
9
Molar refractivity
307.55
TPSA
92.46

LogP / Solubility

WLOGP
34.21
MLOGP
30.41
XLogP3
34.2
Consensus LogP
32.94
Log S (ESOL)
-34.31
Class (ESOL)
Insoluble
Log S (Ali)
-46.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-52.95
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
4.97

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Danger
GHS Hazard Statements
H302+H332 (50%): Harmful if swallowed or if inhaled [Warning Acute toxicity, oral; acute toxicity, inhalation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P203, P260, P261, P263, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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