CAS RN: 2127354-14-5
TTTB6-2CHO
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251127 | 500mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS2127354-14-5
- Purity/Analytical Methods: >99.0%
2127354-14-5 / 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde
Basic Information
CAS
2127354-14-5
Multi CAS
No
Molecular Formula
C66H72O2S4
Molecular Weight
1025.500000
Exact Mass
1024.441516
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=C(C4=C2C5=C(S4)C6=C(S5)C7=C(C6(C8=CC=C(C=C8)CCCCCC)C9=CC=C(C=C9)CCCCCC)C=C(S7)C=O)SC(=C3)C=O)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C66H72O2S4/c1-5-9-13-17-21-45-25-33-49(34-26-45)65(50-35-27-46(28-36-50)22-18-14-10-6-2)55-41-53(43-67)69-59(55)61-57(65)63-64(71-61)58-62(72-63)60-56(42-54(44-68)70-60)66(58,51-37-29-47(30-38-51)23-19-15-11-7-3)52-39-31-48(32-40-52)24-20-16-12-8-4/h25-44H,5-24H2,1-4H3
InChIKey
CXHQXJZODBYTDV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
72
Aromatic heavy atom count
42
Fraction Csp3
0.39
Rotatable bonds
26
H-bond acceptors
6
Molar refractivity
312.22
TPSA
34.14
LogP / Solubility
WLOGP
19.93
MLOGP
17.64
XLogP3
23.2
Consensus LogP
20.26
Log S (ESOL)
-17.47
Class (ESOL)
Insoluble
Log S (Ali)
-22.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.99
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
5.17
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
7.5
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