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CAS 128653-34-9 Nickel(II) hexadecafluoroophthalocyanine molecular structure lightbox
CAS RN: 128653-34-9

Nickel(II) hexadecafluoroophthalocyanine

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5 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260501 100mg In stock Shanghai Inquiry
Batchno.20250726 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20260101 1g In stock Shanghai, Chengdu Inquiry
Batchno.20250708 250mg In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250124 5g Out of stock Inquiry
  • Product code: starshine_CAS128653-34-9
  • Purity/Analytical Methods: >99.0%
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128653-34-9 / 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecafluoro-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene;nickel(2+)

Standard CAS: 128653-34-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128653-34-9
Multi CAS
No
Molecular Formula
C32F16N8Ni
Molecular Weight
859.100000
Exact Mass
857.934384
SMILES
C12=C(C(=C(C(=C1F)F)F)F)C3=NC4=NC(=NC5=C6C(=C([N-]5)N=C7C8=C(C(=C(C(=C8F)F)F)F)C(=N7)N=C2[N-]3)C(=C(C(=C6F)F)F)F)C9=C4C(=C(C(=C9F)F)F)F.[Ni+2]
InChI
InChI=1S/C32F16N8.Ni/c33-9-1-2(10(34)18(42)17(9)41)26-49-25(1)53-27-3-4(12(36)20(44)19(43)11(3)35)29(50-27)55-31-7-8(16(40)24(48)23(47)15(7)39)32(52-31)56-30-6-5(28(51-30)54-26)13(37)21(45)22(46)14(6)38;/q-2;+2
InChIKey
URIMSIWGZBACEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
40
H-bond acceptors
6
Molar refractivity
153.32
TPSA
105.54

LogP / Solubility

WLOGP
8.35
MLOGP
7.43
XLogP3
8.35
Consensus LogP
8.04
Log S (ESOL)
-10.95
Class (ESOL)
Insoluble
Log S (Ali)
-12.63
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.03

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

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