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CAS 1640226-29-4 PCN-223(H) molecular structure lightbox
CAS RN: 1640226-29-4

PCN-223(H)

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260111 500mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1640226-29-4
  • Purity/Analytical Methods: >99.0%
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1640226-29-4 / tetrakis(oxygen(2-));tris(4-[10,15,20-tris(4-carboxylatophenyl)-21,23-dihydroporphyrin-5-yl]benzoate);hexakis(zirconium(4+));tetrahydroxide

Standard CAS: 1640226-29-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1640226-29-4
Multi CAS
No
Molecular Formula
C144H82N12O32Zr6
Molecular Weight
3039.600000
Exact Mass
3036.949306
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)[O-])C8=CC=C(C=C8)C(=O)[O-])C=C4)C9=CC=C(C=C9)C(=O)[O-])N3)C(=O)[O-].C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)[O-])C8=CC=C(C=C8)C(=O)[O-])C=C4)C9=CC=C(C=C9)C(=O)[O-])N3)C(=O)[O-].C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C(=O)[O-])C8=CC=C(C=C8)C(=O)[O-])C=C4)C9=CC=C(C=C9)C(=O)[O-])N3)C(=O)[O-].[OH-].[OH-].[OH-].[OH-].[O-2].[O-2].[O-2].[O-2].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4].[Zr+4]
InChI
InChI=1S/3C48H30N4O8.4H2O.4O.6Zr/c3*53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;;;;;;;;;;;;;;/h3*1-24,49,52H,(H,53,54)(H,55,56)(H,57,58)(H,59,60);4*1H2;;;;;;;;;;/q;;;;;;;4*-2;6*+4/p-16
InChIKey
VWHOWTYQDCDPHF-UHFFFAOYSA-A

Computed Properties

Structural Parameters

Heavy atom count
194
Aromatic heavy atom count
132
Rotatable bonds
24
H-bond acceptors
34
H-bond donors
6
Molar refractivity
664.26
TPSA
887.64

LogP / Solubility

WLOGP
13.14
MLOGP
11.9
XLogP3
13.14
Consensus LogP
12.73
Log S (ESOL)
-25.88
Class (ESOL)
Insoluble
Log S (Ali)
-33.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-33.2
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)
-11.94

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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