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CAS 155773-70-9 NI(II)5,9,14,18,23,27,32,36-OCTABUTOXY- 2,3-NAPHTHALOCYANINE molecular structure lightbox
CAS RN: 155773-70-9

NI(II)5,9,14,18,23,27,32,36-OCTABUTOXY- 2,3-NAPHTHALOCYANINE

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  • Product code: starshine_CAS155773-70-9
  • Purity/Analytical Methods: >99.0%
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155773-70-9 / nickel(2+);5,12,18,25,31,38,44,51-octabutoxy-2,15,28,41,53,55-hexaza-54,56-diazanidatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27(55),28,30,32,34,36,38,40,42(53),43,45,47,49,51-heptacosaene

Standard CAS: 155773-70-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
155773-70-9
Multi CAS
No
Molecular Formula
C80H88N8NiO8
Molecular Weight
1348.300000
Exact Mass
1346.607853
SMILES
CCCCOC1=C2C=CC=CC2=C(C3=C4[N-]C(=C31)N=C5C6=C(C7=CC=CC=C7C(=C6C(=N5)N=C8C9=C(C1=CC=CC=C1C(=C9C(=NC1=NC(=N4)C2=C(C3=CC=CC=C3C(=C21)OCCCC)OCCCC)[N-]8)OCCCC)OCCCC)OCCCC)OCCCC)OCCCC.[Ni+2]
InChI
InChI=1S/C80H88N8O8.Ni/c1-9-17-41-89-65-49-33-25-26-34-50(49)66(90-42-18-10-2)58-57(65)73-81-74(58)86-76-61-62(70(94-46-22-14-6)54-38-30-29-37-53(54)69(61)93-45-21-13-5)78(83-76)88-80-64-63(71(95-47-23-15-7)55-39-31-32-40-56(55)72(64)96-48-24-16-8)79(84-80)87-77-60-59(75(82-77)85-73)67(91-43-19-11-3)51-35-27-28-36-52(51)68(60)92-44-20-12-4;/h25-40H,9-24,41-48H2,1-8H3;/q-2;+2
InChIKey
ZRFVVSDVYUSJMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
97
Aromatic heavy atom count
56
Fraction Csp3
0.4
Rotatable bonds
32
H-bond acceptors
14
Molar refractivity
387.24
TPSA
179.38

LogP / Solubility

WLOGP
20.17
MLOGP
17.89
XLogP3
20.17
Consensus LogP
19.41
Log S (ESOL)
-19.22
Class (ESOL)
Insoluble
Log S (Ali)
-25.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29
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)
3.38

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

Safety & Transport

Pictogram(s)
Health Hazard
Signal
Danger
GHS Hazard Statements
H334 (100%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]
Precautionary Statement Codes
P233, P260, P271, P284, P304+P340, P342+P316, P403, and P501

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