![CAS 21178-14-3 2,7-DIMETHYL-BENZO[LMN][3,8]PHENANTHROLINIUM BISTETRAFLUOROBORATE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/21178-14-3.gif)
CAS RN: 21178-14-3
2,7-DIMETHYL-BENZO[LMN][3,8]PHENANTHROLINIUM BISTETRAFLUOROBORATE
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.20250516 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS21178-14-3
- Purity/Analytical Methods: >99.0%
21178-14-3 / 6,13-dimethyl-6,13-diazoniatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),2,4,6,8(16),9,11(15),12-octaene ditetrafluoroborate
Basic Information
CAS
21178-14-3
Multi CAS
No
Molecular Formula
C16H14B2F8N2
Molecular Weight
407.900000
Exact Mass
408.121534
SMILES
[B-](F)(F)(F)F.[B-](F)(F)(F)F.C[N+]1=CC2=C3C(=C1)C=CC4=C[N+](=CC(=C43)C=C2)C
InChI
InChI=1S/C16H14N2.2BF4/c1-17-7-11-3-5-13-9-18(2)10-14-6-4-12(8-17)15(11)16(13)14;2*2-1(3,4)5/h3-10H,1-2H3;;/q+2;2*-1
InChIKey
BWDBFPFEKXUMDM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.12
H-bond acceptors
10
Molar refractivity
92.87
TPSA
7.76
LogP / Solubility
WLOGP
4.83
MLOGP
4.28
XLogP3
4.83
Consensus LogP
4.65
Log S (ESOL)
-5.84
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.32
Class (SILICOS-IT)
Insoluble
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)
-1.78
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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