CAS RN: 1477507-77-9
9,9′-(4,4′-sulfonylbis(4,1-phenylene))bis(3,6-dimethoxy-9H -carbazole)
- Product code: SSC-058271
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1477507-77-9 / 9-[4-[4-(3,6-dimethoxycarbazol-9-yl)phenyl]sulfonylphenyl]-3,6-dimethoxycarbazole
Basic Information
CAS
1477507-77-9
Multi CAS
No
Molecular Formula
C40H32N2O6S
Molecular Weight
668.800000
Exact Mass
668.198108
SMILES
COC1=CC2=C(C=C1)N(C3=C2C=C(C=C3)OC)C4=CC=C(C=C4)S(=O)(=O)C5=CC=C(C=C5)N6C7=C(C=C(C=C7)OC)C8=C6C=CC(=C8)OC
InChI
InChI=1S/C40H32N2O6S/c1-45-27-9-17-37-33(21-27)34-22-28(46-2)10-18-38(34)41(37)25-5-13-31(14-6-25)49(43,44)32-15-7-26(8-16-32)42-39-19-11-29(47-3)23-35(39)36-24-30(48-4)12-20-40(36)42/h5-24H,1-4H3
InChIKey
XHCBFPGLHLGABY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
49
Aromatic heavy atom count
38
Fraction Csp3
0.1
Rotatable bonds
8
H-bond acceptors
8
Molar refractivity
193.22
TPSA
80.92
LogP / Solubility
WLOGP
8.75
MLOGP
7.75
XLogP3
8.8
Consensus LogP
8.43
Log S (ESOL)
-9.54
Class (ESOL)
Insoluble
Log S (Ali)
-11.36
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.23
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)
-0.59
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6.5
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