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CAS 167093-23-4 ALUMINUM 1 8 15 22-TETRAKIS(PHENYLTHIO)& molecular structure lightbox
CAS RN: 167093-23-4

ALUMINUM 1 8 15 22-TETRAKIS(PHENYLTHIO)&

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Batchno.20250902 500mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS167093-23-4
  • Purity/Analytical Methods: >99.0%
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167093-23-4 / ALUMINUM 1 8 15 22-TETRAKIS(PHENYLTHIO)&

Standard CAS: 167093-23-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
167093-23-4
Multi CAS
No
Molecular Formula
C56H32AlClN8S4
Molecular Weight
1007.600000
Exact Mass
1006.113669
SMILES
C1=CC=C(C=C1)SC2=CC=CC3=C2C4=NC3=NC5=C6C(=C7N5[Al+]N8C(=N4)C9=C(C8=NC1=NC(=N7)C2=C1C=CC=C2SC1=CC=CC=C1)C(=CC=C9)SC1=CC=CC=C1)C=CC=C6SC1=CC=CC=C1.[Cl-]
InChI
InChI=1S/C56H32N8S4.Al.ClH/c1-5-17-33(18-6-1)65-41-29-13-25-37-45(41)53-57-49(37)62-54-47-39(27-15-31-43(47)67-35-21-9-3-10-22-35)51(59-54)64-56-48-40(28-16-32-44(48)68-36-23-11-4-12-24-36)52(60-56)63-55-46-38(50(58-55)61-53)26-14-30-42(46)66-34-19-7-2-8-20-34;;/h1-32H;;1H/q-2;+3;/p-1
InChIKey
WZNPSCVVOXFVGQ-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
70
Aromatic heavy atom count
65
Rotatable bonds
8
H-bond acceptors
12
Molar refractivity
282.14
TPSA
86.16

LogP / Solubility

WLOGP
11.67
MLOGP
10.37
XLogP3
11.67
Consensus LogP
11.24
Log S (ESOL)
-13.6
Class (ESOL)
Insoluble
Log S (Ali)
-16.25
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-16.85
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)
-0.58

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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