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CAS 1337979-86-8 5,5-difluoro-1,3,7,9-tetramethyl-10-phenyl-2,8-di(pyridin-4-yl)-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide molecular structure lightbox
CAS RN: 1337979-86-8

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

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2 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260605 25mg In stock Shanghai, Shandong Inquiry
Batchno.20250527 5mg In stock Shanghai Inquiry
  • Product code: LINH887603
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1337979-86-8 / 2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-5,11-dipyridin-4-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Standard CAS: 1337979-86-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1337979-86-8
Multi CAS
No
Molecular Formula
C29H25BF2N4
Molecular Weight
478.300000
Exact Mass
478.214033
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)C4=CC=NC=C4)C)C5=CC=CC=C5)C)C6=CC=NC=C6)C)(F)F
InChI
InChI=1S/C29H25BF2N4/c1-18-25(23-10-14-33-15-11-23)20(3)35-28(18)27(22-8-6-5-7-9-22)29-19(2)26(24-12-16-34-17-13-24)21(4)36(29)30(35,31)32/h5-17H,1-4H3
InChIKey
KDOFHEZVMVCAMJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
23
Fraction Csp3
0.14
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
140.74
TPSA
33.72

LogP / Solubility

WLOGP
6.52
MLOGP
5.77
XLogP3
6.52
Consensus LogP
6.27
Log S (ESOL)
-7.19
Class (ESOL)
Insoluble
Log S (Ali)
-8.19
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.01

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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