CAS RN: 1569900-72-6
1,3-Benzenedicarboxylic acid,5,5′,5”,5”’-(1,3,6,8-pyrenetetrayl)tetrakis-
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250310 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINB887546
1569900-72-6 / 5-[3,6,8-tris(3,5-dicarboxyphenyl)pyren-1-yl]benzene-1,3-dicarboxylic acid
Basic Information
CAS
1569900-72-6
Multi CAS
No
Molecular Formula
C48H26O16
Molecular Weight
858.700000
Exact Mass
858.122085
SMILES
C1=CC2=C3C(=C(C=C2C4=CC(=CC(=C4)C(=O)O)C(=O)O)C5=CC(=CC(=C5)C(=O)O)C(=O)O)C=CC6=C(C=C(C1=C63)C7=CC(=CC(=C7)C(=O)O)C(=O)O)C8=CC(=CC(=C8)C(=O)O)C(=O)O
InChI
InChI=1S/C48H26O16/c49-41(50)23-5-19(6-24(13-23)42(51)52)35-17-37(21-9-27(45(57)58)15-28(10-21)46(59)60)33-3-4-34-38(22-11-29(47(61)62)16-30(12-22)48(63)64)18-36(32-2-1-31(35)39(33)40(32)34)20-7-25(43(53)54)14-26(8-20)44(55)56/h1-18H,(H,49,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)(H,59,60)(H,61,62)(H,63,64)
InChIKey
HJUYMEKKHQUJTH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
64
Aromatic heavy atom count
40
Rotatable bonds
12
H-bond acceptors
8
H-bond donors
8
Molar refractivity
227.56
TPSA
298.4
LogP / Solubility
WLOGP
8.84
MLOGP
7.86
XLogP3
7.7
Consensus LogP
8.13
Log S (ESOL)
-10.4
Class (ESOL)
Insoluble
Log S (Ali)
-12.98
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-14.02
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.68
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
6.5
