CAS RN: 154089-44-8
manganese(III)meso-tetrakis(4-methylphenyl)porphine-μ-oxodimer
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS154089-44-8
- Purity/Analytical Methods: >99.0%
154089-44-8 / bis(manganese(3+));oxygen(2-);bis(5,10,15,20-tetrakis(4-methylphenyl)porphyrin-22,24-diide)
Basic Information
CAS
154089-44-8
Multi CAS
No
Molecular Formula
C96H72Mn2N8O
Molecular Weight
1463.500000
Exact Mass
1463.462350
SMILES
CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)C)[N-]3.CC1=CC=C(C=C1)C2=C3C=CC(=C(C4=NC(=C(C5=CC=C([N-]5)C(=C6C=CC2=N6)C7=CC=C(C=C7)C)C8=CC=C(C=C8)C)C=C4)C9=CC=C(C=C9)C)[N-]3.[O-2].[Mn+3].[Mn+3]
InChI
InChI=1S/2C48H36N4.2Mn.O/c2*1-29-5-13-33(14-6-29)45-37-21-23-39(49-37)46(34-15-7-30(2)8-16-34)41-25-27-43(51-41)48(36-19-11-32(4)12-20-36)44-28-26-42(52-44)47(40-24-22-38(45)50-40)35-17-9-31(3)10-18-35;;;/h2*5-28H,1-4H3;;;/q2*-2;2*+3;-2
InChIKey
LWBNUMXDFGUOOT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
107
Aromatic heavy atom count
88
Fraction Csp3
0.08
Rotatable bonds
8
H-bond acceptors
4
Molar refractivity
435.66
TPSA
136.46
LogP / Solubility
WLOGP
23.51
MLOGP
20.84
XLogP3
23.51
Consensus LogP
22.62
Log S (ESOL)
-23.8
Class (ESOL)
Insoluble
Log S (Ali)
-28.53
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-29.64
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
5.04
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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