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CAS 121399-88-0 2,3,7,8,12,13,17,18-Octafluoro-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin molecular structure lightbox
CAS RN: 121399-88-0

2,3,7,8,12,13,17,18-Octafluoro-5,10,15,20-tetrakis(pentafluorophenyl)porphyrin

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4 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260101 10mg Out of stock 5-7 business days Inquiry
Batchno.20260623 10mg In stock Inquiry
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  • Product code: ICTO0319
  • Purity/Analytical Methods: >98.0%(HPLC)
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121399-88-0 / 2,3,7,8,12,13,17,18-octafluoro-5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin

Standard CAS: 121399-88-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
121399-88-0
Multi CAS
No
Molecular Formula
C44H2F28N4
Molecular Weight
1118.500000
Exact Mass
1117.983235
SMILES
C1(=C2C(=C(C(=C(C3=NC(=C(C4=C(C(=C(N4)C(=C5C(=C(C1=N5)F)F)C6=C(C(=C(C(=C6F)F)F)F)F)F)F)C7=C(C(=C(C(=C7F)F)F)F)F)C(=C3F)F)C8=C(C(=C(C(=C8F)F)F)F)F)N2)F)F)C9=C(C(=C(C(=C9F)F)F)F)F
InChI
InChI=1S/C44H2F28N4/c45-9-1(10(46)18(54)25(61)17(9)53)5-37-29(65)31(67)39(73-37)6(2-11(47)19(55)26(62)20(56)12(2)48)41-33(69)35(71)43(75-41)8(4-15(51)23(59)28(64)24(60)16(4)52)44-36(72)34(70)42(76-44)7(40-32(68)30(66)38(5)74-40)3-13(49)21(57)27(63)22(58)14(3)50/h73,76H
InChIKey
YPQJLILOZYQHNR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
76
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
2
Molar refractivity
199.8
TPSA
57.36

LogP / Solubility

WLOGP
15.85
MLOGP
14.06
XLogP3
12.1
Consensus LogP
14
Log S (ESOL)
-16.92
Class (ESOL)
Insoluble
Log S (Ali)
-20.18
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-20.57
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)
1.71

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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