CAS RN: 1412999-57-5
1,3-Benzenedicarboxylic acid,5,5′,5”,5”’-silanetetrayltetrakis-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251214 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1412999-57-5
- Purity/Analytical Methods: >99.0%
1412999-57-5 / 5-tris(3,5-dicarboxyphenyl)silylbenzene-1,3-dicarboxylic acid
Basic Information
CAS
1412999-57-5
Multi CAS
No
Molecular Formula
C32H20O16Si
Molecular Weight
688.600000
Exact Mass
688.052061
SMILES
C1=C(C=C(C=C1C(=O)O)[Si](C2=CC(=CC(=C2)C(=O)O)C(=O)O)(C3=CC(=CC(=C3)C(=O)O)C(=O)O)C4=CC(=CC(=C4)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C32H20O16Si/c33-25(34)13-1-14(26(35)36)6-21(5-13)49(22-7-15(27(37)38)2-16(8-22)28(39)40,23-9-17(29(41)42)3-18(10-23)30(43)44)24-11-19(31(45)46)4-20(12-24)32(47)48/h1-12H,(H,33,34)(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H,45,46)(H,47,48)
InChIKey
OBGGZEVURGEGQQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
24
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
8
Molar refractivity
165.73
TPSA
298.4
LogP / Solubility
WLOGP
0.65
MLOGP
0.63
XLogP3
0.65
Consensus LogP
0.64
Log S (ESOL)
-4.09
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.68
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.11
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-6.46
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
4.5
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