![CAS 1189166-58-2 Boron, [5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)phenylmethyl]-2,4-dimethyl-1H-pyrrole-3-carboxaldehydato-κN1]difluoro-, (T-4)- molecular structure](https://starshinechemical.com/wp-content/uploads/2022/03/1189166-58-2.png)
CAS RN: 1189166-58-2
Boron, [5-[(3,5-dimethyl-2H-pyrrol-2-ylidene-κN)phenylmethyl]-2,4-dimethyl-1H-pyrrole-3-carboxaldehydato-κN1]difluoro-, (T-4)-
Product Availability
Choose a grade to view its available package options.
5 package records4 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260313 | 100mg | In stock | Shanghai | Inquiry | |
| Batchno.20260629 | 100mg / 250mg | Out of stock | 5-7 business days | Inquiry | |
| Batchno.20250322 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20260214 | 250mg | In stock | Shanghai, Tianjin | Inquiry | |
| Batchno.20250828 | 5g | In stock | Shanghai | Inquiry |
- Product code: LINB887133
1189166-58-2 / 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde
C20H19BF2N2O | MFCD34165608 | 5,5-Difluoro-8-formyl-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
Basic Information
CAS
1189166-58-2
Multi CAS
Yes
Molecular Formula
C20H19BF2N2O
Molecular Weight
352.200000
Exact Mass
352.155850
SMILES
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C(=C3C)C=O)C)C4=CC=CC=C4)C)C)(F)F
InChI
InChI=1S/C20H19BF2N2O/c1-12-10-13(2)24-19(12)18(16-8-6-5-7-9-16)20-14(3)17(11-26)15(4)25(20)21(24,22)23/h5-11H,1-4H3
InChIKey
WNRJCOUEHBJOSD-UHFFFAOYSA-N
Synonyms
C20H19BF2N2O
MFCD34165608
5,5-Difluoro-8-formyl-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-4-ium-5-uide
CS-0169950
[5-[(3,5-Dimethyl-2H-pyrrol-2-ylidene-?N)phenylmethyl]-2,4-dimethyl-1H-pyrrole-3-carboxaldehydato-?N1]difluoro-Boron
Computed Properties
Structural Parameters
Heavy atom count
26
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
99.44
TPSA
25.01
LogP / Solubility
WLOGP
4.1
MLOGP
3.63
XLogP3
4.1
Consensus LogP
3.94
Log S (ESOL)
-4.79
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.41
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.59
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.96
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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