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CAS 127286-86-6 5,10,15,20-tetrakis[3,5-bis(trifluoromethyl)phenyl]-21H,23H-Porphine molecular structure lightbox
CAS RN: 127286-86-6

5,10,15,20-tetrakis[3,5-bis(trifluoromethyl)phenyl]-21H,23H-Porphine

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251114 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS127286-86-6
  • Purity/Analytical Methods: >99.0%
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127286-86-6 / 5,10,15,20-tetrakis[3,5-bis(trifluoromethyl)phenyl]-21,23-dihydroporphyrin

Standard CAS: 127286-86-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
127286-86-6
Multi CAS
No
Molecular Formula
C52H22F24N4
Molecular Weight
1158.700000
Exact Mass
1158.146123
SMILES
C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC(=CC(=C6)C(F)(F)F)C(F)(F)F)C7=CC(=CC(=C7)C(F)(F)F)C(F)(F)F)C8=CC(=CC(=C8)C(F)(F)F)C(F)(F)F)C=C3)C9=CC(=CC(=C9)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C52H22F24N4/c53-45(54,55)25-9-21(10-26(17-25)46(56,57)58)41-33-1-2-34(77-33)42(22-11-27(47(59,60)61)18-28(12-22)48(62,63)64)36-5-6-38(79-36)44(24-15-31(51(71,72)73)20-32(16-24)52(74,75)76)40-8-7-39(80-40)43(37-4-3-35(41)78-37)23-13-29(49(65,66)67)19-30(14-23)50(68,69)70/h1-20,77,80H
InChIKey
GIZLCUAYVKOOEZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
80
Aromatic heavy atom count
44
Fraction Csp3
0.15
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
240.62
TPSA
57.36

LogP / Solubility

WLOGP
19.47
MLOGP
17.25
XLogP3
17.5
Consensus LogP
18.07
Log S (ESOL)
-19.44
Class (ESOL)
Insoluble
Log S (Ali)
-23.12
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-23.84
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)
4.04

Drug-likeness / Medicinal Chemistry

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

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