CAS RN: 2197983-48-3

2,8-bis(4-(diphenylamino)phenyl)-5,5-difluoro-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.	Package	Availability	Lead Time	Inquiry
Batchno.20251026	5mg / 25mg	Out of stock	5-7 business days	Inquiry

Product code: LINH887599

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2197983-48-3 / 2,8-bis(4-(diphenylamino)phenyl)-5,5-difluoro-1,3,7,9-tetramethyl-10-phenyl-5H-dipyrrolo[1,2-c:2′,1′-f][1,3,2]diazaborinin-4-ium-5-uide

Standard CAS: 2197983-48-3 Multi CAS: No

Basic Information Computed Properties

Basic Information

CAS

2197983-48-3

Multi CAS

Molecular Formula

C55H45BF2N4

Molecular Weight

810.800000

Exact Mass

810.370534

SMILES

[B-]1(N2C(=C(C(=C2[C+](C3=C(C(=C(N31)C)C4=CC=C(C=C4)N(C5=CC=CC=C5)C6=CC=CC=C6)C)C7=CC=CC=C7)C)C8=CC=C(C=C8)N(C9=CC=CC=C9)C1=CC=CC=C1)C)(F)F

InChI

InChI=1S/C55H45BF2N4/c1-38-51(43-30-34-49(35-31-43)59(45-22-12-6-13-23-45)46-24-14-7-15-25-46)40(3)61-54(38)53(42-20-10-5-11-21-42)55-39(2)52(41(4)62(55)56(61,57)58)44-32-36-50(37-33-44)60(47-26-16-8-17-27-47)48-28-18-9-19-29-48/h5-37H,1-4H3

InChIKey

KFIAGDIAWSESGF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count

Aromatic heavy atom count

Fraction Csp3

0.07

Rotatable bonds

H-bond acceptors

Molar refractivity

253.81

TPSA

16.34

LogP / Solubility

WLOGP

14.9

MLOGP

13.19

XLogP3

14.9

Consensus LogP

14.33

Log S (ESOL)

-14.28

Class (ESOL)

Insoluble

Log S (Ali)

-16.97

Class (Ali)

Insoluble

Log S (SILICOS-IT)

-18.38

Class (SILICOS-IT)

Insoluble

ADME

GI absorption

Low

BBB permeant

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

Yes

CYP2C9 inhibitor

Yes

CYP2D6 inhibitor

Yes

CYP3A4 inhibitor

Yes

Log Kp (skin permeation)

2.91

Drug-likeness / Medicinal Chemistry

Lipinski

Ghose

Veber

Yes

Egan

Muegge

Bioavailability score

0.17

Brenk alerts

Leadlikeness

Synthetic Accessibility

7.5

2,8-bis(4-(diphenylamino)phenyl)-5,5-difluoro-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

2197983-48-3 / 2,8-bis(4-(diphenylamino)phenyl)-5,5-difluoro-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

Computed Properties

Structural Parameters

LogP / Solubility

ADME

Drug-likeness / Medicinal Chemistry

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