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CAS 119495-09-9 COPPER(II) 2 3 9 10 16 17 23 24-OCTAKIS& molecular structure lightbox
CAS RN: 119495-09-9

COPPER(II) 2 3 9 10 16 17 23 24-OCTAKIS&

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  • Product code: starshine_CAS119495-09-9
  • Purity/Analytical Methods: >99.0%
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119495-09-9 / copper 6,7,15,16,24,25,33,34-octaoctoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

Copper;6,7,15,16,24,25,33,34-octaoctoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene | Copper(II) 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine | Copper(ii)2 3 9 10 16 17 23 24-octakis&

Standard CAS: 119495-09-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
119495-09-9
Multi CAS
Yes
Molecular Formula
C96H144CuN8O8
Molecular Weight
1601.800000
Exact Mass
1601.043666
SMILES
CCCCCCCCOC1=CC2=C3[N-]C(=C2C=C1OCCCCCCCC)N=C4C5=CC(=C(C=C5C(=N4)N=C6C7=CC(=C(C=C7C(=NC8=NC(=N3)C9=CC(=C(C=C98)OCCCCCCCC)OCCCCCCCC)[N-]6)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC)OCCCCCCCC.[Cu+2]
InChI
InChI=1S/C96H144N8O8.Cu/c1-9-17-25-33-41-49-57-105-81-65-73-74(66-82(81)106-58-50-42-34-26-18-10-2)90-97-89(73)101-91-75-67-83(107-59-51-43-35-27-19-11-3)84(108-60-52-44-36-28-20-12-4)68-76(75)93(98-91)103-95-79-71-87(111-63-55-47-39-31-23-15-7)88(112-64-56-48-40-32-24-16-8)72-80(79)96(100-95)104-94-78-70-86(110-62-54-46-38-30-22-14-6)85(69-77(78)92(99-94)102-90)109-61-53-45-37-29-21-13-5;/h65-72H,9-64H2,1-8H3;/q-2;+2
InChIKey
GIAVAZMIHRPGQC-UHFFFAOYSA-N
Synonyms
Copper;6,7,15,16,24,25,33,34-octaoctoxy-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene Copper(II) 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine Copper(ii)2 3 9 10 16 17 23 24-octakis& COPPER(II) 2 3 9 10 16 17 23 24-OCTAKIS Copper(II) 2,3,9,10,16,17,23,24-octakis(octyloxy)-29H,31H-phthalocyanine, Dye content 95 %

Computed Properties

Structural Parameters

Heavy atom count
113
Aromatic heavy atom count
40
Fraction Csp3
0.67
Rotatable bonds
64
H-bond acceptors
14
Molar refractivity
464.96
TPSA
179.38

LogP / Solubility

WLOGP
28.04
MLOGP
24.84
XLogP3
28.04
Consensus LogP
26.97
Log S (ESOL)
-23.47
Class (ESOL)
Insoluble
Log S (Ali)
-32.94
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-41.02
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)
7.42

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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