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CAS 133706-82-8 Meso-Tetra (2,3,5,6-tetrafluorophenyl) porphine molecular structure lightbox
CAS RN: 133706-82-8

Meso-Tetra (2,3,5,6-tetrafluorophenyl) porphine

  • Product code: SSC-040627
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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 133706-82-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

133706-82-8 / 5,10,15,20-tetrakis(2,3,5,6-tetrafluorophenyl)-21,23-dihydroporphyrin

Standard CAS: 133706-82-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
133706-82-8
Multi CAS
No
Molecular Formula
C44H14F16N4
Molecular Weight
902.600000
Exact Mass
902.096297
SMILES
C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=C(C(=CC(=C6F)F)F)F)C7=C(C(=CC(=C7F)F)F)F)C8=C(C(=CC(=C8F)F)F)F)C=C3)C9=C(C(=CC(=C9F)F)F)F
InChI
InChI=1S/C44H14F16N4/c45-13-9-14(46)38(54)33(37(13)53)29-21-1-2-22(61-21)30(34-39(55)15(47)10-16(48)40(34)56)24-5-6-26(63-24)32(36-43(59)19(51)12-20(52)44(36)60)28-8-7-27(64-28)31(25-4-3-23(29)62-25)35-41(57)17(49)11-18(50)42(35)58/h1-12,61,64H
InChIKey
LPDUKFMYDJDZMC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
64
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
199.93
TPSA
57.36

LogP / Solubility

WLOGP
13.55
MLOGP
12.01
XLogP3
12
Consensus LogP
12.52
Log S (ESOL)
-14.22
Class (ESOL)
Insoluble
Log S (Ali)
-16.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-17.25
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
1.39

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
10

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