![CAS 1083009-44-2 5,5-difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1083009-44-2.png)
CAS RN: 1083009-44-2
5,5-difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260620 | 100mg | In stock | Shanghai | Inquiry |
| Batchno.20250423 | 1g | In stock | Shanghai, Shenzhen, Tianjin | Inquiry |
| Batchno.20250428 | 250mg | In stock | Shanghai | Inquiry |
| Batchno.20250501 | 25mg / 100mg / 250mg / 1g | Confirm by inquiry | Shanghai, Shandong, Hebei | Inquiry |
| Batchno.20260112 | 5g | Out of stock | Inquiry |
- Product code: LINH887598
1083009-44-2 / 2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
5,5-Difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide | C19H17BF2I2N2 | CHEMBL2417918
Basic Information
CAS
1083009-44-2
Multi CAS
No
Molecular Formula
C19H17BF2I2N2
Molecular Weight
576.000000
Exact Mass
575.954230
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)I)C)C4=CC=CC=C4)C)I)C)(F)F
InChI
InChI=1S/C19H17BF2I2N2/c1-10-16(23)12(3)25-18(10)15(14-8-6-5-7-9-14)19-11(2)17(24)13(4)26(19)20(25,21)22/h5-9H,1-4H3
InChIKey
DLDOADVXWJCBOG-UHFFFAOYSA-N
Synonyms
5,5-Difluoro-2,8-diiodo-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
C19H17BF2I2N2
CHEMBL2417918
MFCD32856217
BS-47818
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
120.12
TPSA
7.94
LogP / Solubility
WLOGP
5.9
MLOGP
5.24
XLogP3
5.9
Consensus LogP
5.68
Log S (ESOL)
-7.38
Class (ESOL)
Insoluble
Log S (Ali)
-8.54
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.42
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)
-2.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
