CAS RN: 152111-91-6
1,1′-BIS(4-SULFOBUTYL)-11-(4-ISOTHIOCYANATOPHENYLTHIO)-3,3,3′,3′-TETRAMETHYL-10,12-TRI METHYLENEINDOTRICARBOCYANINE MONOSODIUM SALT
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260107 | 25mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS152111-91-6
- Purity/Analytical Methods: >99.0%
152111-91-6 / sodium 4-[(2E)-2-[(2E)-2-[3-[(E)-2-[3,3-dimethyl-1-(4-sulfonatobutyl)indol-1-ium-2-yl]ethenyl]-2-(4-isothiocyanatophenyl)sulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate
Basic Information
CAS
152111-91-6
Multi CAS
No
Molecular Formula
C45H50N3NaO6S4
Molecular Weight
880.200000
Exact Mass
879.248015
SMILES
CC1(C2=CC=CC=C2[N+](=C1/C=C/C3=C(/C(=C/C=C/4\C(C5=CC=CC=C5N4CCCCS(=O)(=O)[O-])(C)C)/CCC3)SC6=CC=C(C=C6)N=C=S)CCCCS(=O)(=O)[O-])C.[Na+]
InChI
InChI=1S/C45H51N3O6S4.Na/c1-44(2)37-16-5-7-18-39(37)47(28-9-11-30-57(49,50)51)41(44)26-20-33-14-13-15-34(43(33)56-36-24-22-35(23-25-36)46-32-55)21-27-42-45(3,4)38-17-6-8-19-40(38)48(42)29-10-12-31-58(52,53)54;/h5-8,16-27H,9-15,28-31H2,1-4H3,(H-,49,50,51,52,53,54);/q;+1/p-1
InChIKey
URQBXUCJHTXMKS-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
59
Aromatic heavy atom count
18
Fraction Csp3
0.38
Rotatable bonds
16
H-bond acceptors
10
Molar refractivity
236.84
TPSA
133.01
LogP / Solubility
WLOGP
6.85
MLOGP
6.11
XLogP3
6.85
Consensus LogP
6.6
Log S (ESOL)
-8.78
Class (ESOL)
Insoluble
Log S (Ali)
-11.72
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.98
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.23
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
5.5
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![CAS 152140-65-3 (R,R)-ANDEN-Phenyl Trost Ligand,(+)-(11R,12R)Bis[2′-(diphenylphosphino)benzamido]-9,10-dihydro-9,10-ethanoanthracene, (11R,12R)-N,N′-(9,10-Dihydro-9,10-ethanoanthracene-11,12-diyl)bis[2-(diphenylphosp molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/152140-65-3.gif)