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CAS 116453-73-7 1,4,8,11,15,18,22,25-OCTABUTOXY- PHTHALOCYANINE molecular structure lightbox
CAS RN: 116453-73-7

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

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250905 1g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251230 250mg In stock Shanghai, Hebei Inquiry
  • Product code: starshine_CAS116453-73-7
  • Purity/Analytical Methods: >99.0%
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116453-73-7 / 5,8,14,17,23,26,32,35-octabutoxy-2,11,20,29,37,38,39,40-octazanonacyclo[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

AKOS024370884 | ,30(37),31,33,35-nonadecaene | ST51006858

Standard CAS: 116453-73-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
116453-73-7
Multi CAS
Yes
Molecular Formula
C64H82N8O8
Molecular Weight
1091.400000
Exact Mass
1090.625562
SMILES
CCCCOC1=C2C(=C(C=C1)OCCCC)C3=NC4=NC(=NC5=C6C(=CC=C(C6=C(N5)N=C7C8=C(C=CC(=C8C(=N7)N=C2N3)OCCCC)OCCCC)OCCCC)OCCCC)C9=C(C=CC(=C94)OCCCC)OCCCC
InChI
InChI=1S/C64H82N8O8/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,(H2,65,66,67,68,69,70,71,72)
InChIKey
KAPOSTKECKHKAP-UHFFFAOYSA-N
Synonyms
AKOS024370884 ,30(37),31,33,35-nonadecaene ST51006858 1481115182225-Octabutoxy-29H31H-phthalocyanine 1 pound not4 pound not8 pound not11 pound not15 pound not18 pound not22 pound not25-Octabutoxy-29H pound not31H-phthalocyanine

Computed Properties

Structural Parameters

Heavy atom count
80
Aromatic heavy atom count
40
Fraction Csp3
0.5
Rotatable bonds
32
H-bond acceptors
14
H-bond donors
2
Molar refractivity
319.28
TPSA
182.76

LogP / Solubility

WLOGP
16.3
MLOGP
14.45
XLogP3
16.1
Consensus LogP
15.62
Log S (ESOL)
-15.13
Class (ESOL)
Insoluble
Log S (Ali)
-20.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.12
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)
2.2

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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