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CAS 2022166-57-8 5,5-difluoro-2,8-diformyl-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 lightbox
CAS RN: 2022166-57-8

5,5-difluoro-2,8-diformyl-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260326 25mg / 100mg / 500mg Confirm by inquiry Shanghai 5-7 business days Inquiry
  • Product code: LINH887582
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2022166-57-8 / 2,2-difluoro-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-5,11-dicarbaldehyde

Standard CAS: 2022166-57-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2022166-57-8
Multi CAS
No
Molecular Formula
C21H19BF2N2O2
Molecular Weight
380.200000
Exact Mass
380.150764
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)C=O)C)C4=CC=CC=C4)C)C=O)C)(F)F
InChI
InChI=1S/C21H19BF2N2O2/c1-12-17(10-27)14(3)25-20(12)19(16-8-6-5-7-9-16)21-13(2)18(11-28)15(4)26(21)22(25,23)24/h5-11H,1-4H3
InChIKey
RCPWYTCJRFDFEH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
104.83
TPSA
42.08

LogP / Solubility

WLOGP
3.92
MLOGP
3.47
XLogP3
3.92
Consensus LogP
3.77
Log S (ESOL)
-4.76
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.5
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.74
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)
-2.26

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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