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CAS 16337-64-7 (TETRACARBOXYPHTHALOCYANINATO)COPPER(II) molecular structure lightbox
CAS RN: 16337-64-7

(TETRACARBOXYPHTHALOCYANINATO)COPPER(II)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS16337-64-7
  • Purity/Analytical Methods: >99.0%
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16337-64-7 / copper 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-6,15,24,33-tetracarboxylic acid

Standard CAS: 16337-64-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16337-64-7
Multi CAS
No
Molecular Formula
C36H16CuN8O8
Molecular Weight
752.100000
Exact Mass
751.038707
SMILES
C1=CC2=C(C=C1C(=O)O)C3=NC4=NC(=NC5=C6C=CC(=CC6=C([N-]5)N=C7C8=C(C=C(C=C8)C(=O)O)C(=N7)N=C2[N-]3)C(=O)O)C9=C4C=CC(=C9)C(=O)O.[Cu+2]
InChI
InChI=1S/C36H18N8O8.Cu/c45-33(46)13-1-5-17-21(9-13)29-37-25(17)41-30-22-10-14(34(47)48)2-6-18(22)27(38-30)43-32-24-12-16(36(51)52)4-8-20(24)28(40-32)44-31-23-11-15(35(49)50)3-7-19(23)26(39-31)42-29;/h1-12H,(H6,37,38,39,40,41,42,43,44,45,46,47,48,49,50,51,52);/q;+2/p-2
InChIKey
FSETZNSVSJCUDZ-UHFFFAOYSA-L

Computed Properties

Structural Parameters

Heavy atom count
53
Aromatic heavy atom count
40
Rotatable bonds
4
H-bond acceptors
10
H-bond donors
4
Molar refractivity
181.83
TPSA
254.74

LogP / Solubility

WLOGP
4.92
MLOGP
4.39
XLogP3
4.92
Consensus LogP
4.74
Log S (ESOL)
-7.9
Class (ESOL)
Insoluble
Log S (Ali)
-9.28
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.11
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
10

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