CAS RN: 27835-99-0
NICKEL(II) PHTHALOCYANINE-TETRASULFONIC ACID TETRASODIUM SALT
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260507 | 250mg | Out of stock | Inquiry |
- Product code: starshine_CAS27835-99-0
- Purity/Analytical Methods: >99.0%
27835-99-0 / tetrasodium;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-6,15,24,34-tetrasulfonate;nickel(2+)
Basic Information
CAS
27835-99-0
Multi CAS
No
Molecular Formula
C32H12N8Na4NiO12S4
Molecular Weight
979.400000
Exact Mass
977.840171
SMILES
C1=CC2=C(C=C1S(=O)(=O)[O-])C3=NC4=NC(=NC5=C6C=CC(=CC6=C([N-]5)N=C7C8=C(C=CC(=C8)S(=O)(=O)[O-])C(=N7)N=C2[N-]3)S(=O)(=O)[O-])C9=C4C=CC(=C9)S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+].[Ni+2]
InChI
InChI=1S/C32H16N8O12S4.4Na.Ni/c41-53(42,43)13-1-5-17-21(9-13)29-34-25(17)33-26-18-6-2-15(55(47,48)49)11-23(18)31(35-26)40-32-24-12-16(56(50,51)52)4-8-20(24)28(39-32)38-30-22-10-14(54(44,45)46)3-7-19(22)27(36-29)37-30;;;;;/h1-12H,(H4-2,33,34,35,36,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);;;;;/q-2;4*+1;+2/p-4
InChIKey
UAMQBHBCNOEWGQ-UHFFFAOYSA-J
Computed Properties
Structural Parameters
Heavy atom count
61
Aromatic heavy atom count
40
Rotatable bonds
4
H-bond acceptors
18
Molar refractivity
185.84
TPSA
334.34
LogP / Solubility
WLOGP
-10.24
MLOGP
-8.92
XLogP3
-10.24
Consensus LogP
-9.8
Log S (ESOL)
0.32
Class (ESOL)
Highly soluble
Log S (Ali)
-0.2
Class (Ali)
Very soluble
Log S (SILICOS-IT)
2
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-15.97
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
10
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