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CAS 122451-08-5 4,4′,4”,4”’-(PORPHINE-5,10,15,20-TETRAYL)TETRAKIS(BENZENE-SULFONIC ACID) TETRASODIUM SALT DODECAHYDRATE molecular structure lightbox
CAS RN: 122451-08-5

4,4′,4”,4”’-(PORPHINE-5,10,15,20-TETRAYL)TETRAKIS(BENZENE-SULFONIC ACID) TETRASODIUM SALT DODECAHYDRATE

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  • Product code: starshine_CAS122451-08-5
  • Purity/Analytical Methods: >99.0%
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122451-08-5 / tetrasodium;4-[10,15,20-tris(4-sulfonatophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonate;dodecahydrate

Standard CAS: 122451-08-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
122451-08-5
Multi CAS
No
Molecular Formula
C44H50N4Na4O24S4
Molecular Weight
1239.100000
Exact Mass
1238.128860
SMILES
C1=CC(=CC=C1C2=C3C=CC(=C(C4=NC(=C(C5=CC=C(N5)C(=C6C=CC2=N6)C7=CC=C(C=C7)S(=O)(=O)[O-])C8=CC=C(C=C8)S(=O)(=O)[O-])C=C4)C9=CC=C(C=C9)S(=O)(=O)[O-])N3)S(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+]
InChI
InChI=1S/C44H30N4O12S4.4Na.12H2O/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;;;;;;;;;;;;;;;;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);;;;;12*1H2/q;4*+1;;;;;;;;;;;;/p-4
InChIKey
STYHVYFZXMZUMU-UHFFFAOYSA-J

Computed Properties

Structural Parameters

Heavy atom count
80
Aromatic heavy atom count
44
Rotatable bonds
8
H-bond acceptors
14
H-bond donors
2
Molar refractivity
275.82
TPSA
664.16

LogP / Solubility

WLOGP
-14.94
MLOGP
-13.02
XLogP3
-14.94
Consensus LogP
-14.3
Log S (ESOL)
2.01
Class (ESOL)
Highly soluble
Log S (Ali)
1.07
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
3.73
Class (SILICOS-IT)
Highly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-20.89

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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