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CAS 125299-79-8 meso-tetra(3,5-dibromo-4-hydroxyphenyl)porphyrin molecular structure lightbox
CAS RN: 125299-79-8

meso-tetra(3,5-dibromo-4-hydroxyphenyl)porphyrin

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3 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260108 100mg Out of stock Inquiry
Batchno.20250627 1g Out of stock Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260208 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS125299-79-8
  • Purity/Analytical Methods: >99.0%
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125299-79-8 / 2,6-dibromo-4-[10,15,20-tris(3,5-dibromo-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol

Standard CAS: 125299-79-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125299-79-8
Multi CAS
No
Molecular Formula
C44H22Br8N4O4
Molecular Weight
1309.900000
Exact Mass
1309.502610
SMILES
C1=CC2=C(C3=NC(=C(C4=CC=C(N4)C(=C5C=CC(=N5)C(=C1N2)C6=CC(=C(C(=C6)Br)O)Br)C7=CC(=C(C(=C7)Br)O)Br)C8=CC(=C(C(=C8)Br)O)Br)C=C3)C9=CC(=C(C(=C9)Br)O)Br
InChI
InChI=1S/C44H22Br8N4O4/c45-21-9-17(10-22(46)41(21)57)37-29-1-2-30(53-29)38(18-11-23(47)42(58)24(48)12-18)32-5-6-34(55-32)40(20-15-27(51)44(60)28(52)16-20)36-8-7-35(56-36)39(33-4-3-31(37)54-33)19-13-25(49)43(59)26(50)14-19/h1-16,53,56-60H
InChIKey
HLEAALYDIBPCAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
60
Aromatic heavy atom count
44
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
6
Molar refractivity
268.86
TPSA
138.28

LogP / Solubility

WLOGP
16.25
MLOGP
14.43
XLogP3
14.5
Consensus LogP
15.06
Log S (ESOL)
-18.48
Class (ESOL)
Insoluble
Log S (Ali)
-22.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.14
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)
0.82

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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