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CAS 22112-80-7 4,4′,4”,4”’-(21H,23H-Porphine-5,10,15,20-tetrayl)tetrakis(2-methoxyphenol) molecular structure lightbox
CAS RN: 22112-80-7

4,4′,4”,4”’-(21H,23H-Porphine-5,10,15,20-tetrayl)tetrakis(2-methoxyphenol)

  • Product code: SSC-106377
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 22112-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22112-80-7 / 2-methoxy-4-[10,15,20-tris(4-hydroxy-3-methoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

Standard CAS: 22112-80-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22112-80-7
Multi CAS
No
Molecular Formula
C48H38N4O8
Molecular Weight
798.800000
Exact Mass
798.268964
SMILES
COC1=C(C=CC(=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC(=C(C=C7)O)OC)C8=CC(=C(C=C8)O)OC)C=C4)C9=CC(=C(C=C9)O)OC)N3)O
InChI
InChI=1S/C48H38N4O8/c1-57-41-21-25(5-17-37(41)53)45-29-9-11-31(49-29)46(26-6-18-38(54)42(22-26)58-2)33-13-15-35(51-33)48(28-8-20-40(56)44(24-28)60-4)36-16-14-34(52-36)47(32-12-10-30(45)50-32)27-7-19-39(55)43(23-27)59-3/h5-24,49,52-56H,1-4H3
InChIKey
NRFFXLLRHHHVBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
44
Fraction Csp3
0.08
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
6
Molar refractivity
233.47
TPSA
175.2

LogP / Solubility

WLOGP
10.18
MLOGP
9.03
XLogP3
8.9
Consensus LogP
9.37
Log S (ESOL)
-11.22
Class (ESOL)
Insoluble
Log S (Ali)
-13.46
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.26
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)
-0.36

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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