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CAS 107227-89-4 ZINC 1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE molecular structure lightbox
CAS RN: 107227-89-4

ZINC 1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE

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  • Product code: starshine_CAS107227-89-4
  • Purity/Analytical Methods: >99.0%
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107227-89-4 / zinc 5,8,14,17,23,26,32,35-octabutoxy-2,11,20,29,37,38-hexaza-39,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19,21(38),22,24,26,28,30(37),31,33,35-nonadecaene

Znoppc | Zn-H2Pc(Obu)8 | Zinc(II)-octapentyl-phthalocyanine

Standard CAS: 107227-89-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
107227-89-4
Multi CAS
Yes
Molecular Formula
C64H80N8O8Zn
Molecular Weight
1154.700000
Exact Mass
1152.539053
SMILES
CCCCOC1=C2C(=C(C=C1)OCCCC)C3=NC4=NC(=NC5=NC(=NC6=C7C(=CC=C(C7=C([N-]6)N=C2[N-]3)OCCCC)OCCCC)C8=C(C=CC(=C85)OCCCC)OCCCC)C9=C(C=CC(=C94)OCCCC)OCCCC.[Zn+2]
InChI
InChI=1S/C64H80N8O8.Zn/c1-9-17-33-73-41-25-26-42(74-34-18-10-2)50-49(41)57-65-58(50)70-60-53-45(77-37-21-13-5)29-30-46(78-38-22-14-6)54(53)62(67-60)72-64-56-48(80-40-24-16-8)32-31-47(79-39-23-15-7)55(56)63(68-64)71-61-52-44(76-36-20-12-4)28-27-43(75-35-19-11-3)51(52)59(66-61)69-57;/h25-32H,9-24,33-40H2,1-8H3;/q-2;+2
InChIKey
DKGNTSAYUCTYJI-UHFFFAOYSA-N
Synonyms
Znoppc Zn-H2Pc(Obu)8 Zinc(II)-octapentyl-phthalocyanine Zinc 1,4,8,11,15,18,22,25-octa-n-butoxyphthalocyanine RefChem:195978

Computed Properties

Structural Parameters

Heavy atom count
81
Aromatic heavy atom count
40
Fraction Csp3
0.5
Rotatable bonds
32
H-bond acceptors
14
Molar refractivity
317.22
TPSA
179.38

LogP / Solubility

WLOGP
15.56
MLOGP
13.8
XLogP3
15.56
Consensus LogP
14.97
Log S (ESOL)
-15.05
Class (ESOL)
Insoluble
Log S (Ali)
-20.26
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.92
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)
1.28

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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