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CAS RN: 1413403-23-2

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

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4 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250605 100mg Out of stock Inquiry
Batchno.20251104 1g Out of stock Inquiry
Batchno.20250517 250mg Out of stock Inquiry
Batchno.20250113 25mg / 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: LINH887601
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1413403-23-2 / 8-(4-chlorophenyl)-2,2-difluoro-5,11-diiodo-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

Standard CAS: 1413403-23-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1413403-23-2
Multi CAS
No
Molecular Formula
C19H16BClF2I2N2
Molecular Weight
610.400000
Exact Mass
609.915260
SMILES
[B-]1(N2C(=C(C(=C2C(=C3[N+]1=C(C(=C3C)I)C)C4=CC=C(C=C4)Cl)C)I)C)(F)F
InChI
InChI=1S/C19H16BClF2I2N2/c1-9-16(24)11(3)26-18(9)15(13-5-7-14(21)8-6-13)19-10(2)17(25)12(4)27(19)20(26,22)23/h5-8H,1-4H3
InChIKey
SMMJDRMQZMPDKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
125.13
TPSA
7.94

LogP / Solubility

WLOGP
6.55
MLOGP
5.82
XLogP3
6.55
Consensus LogP
6.31
Log S (ESOL)
-7.99
Class (ESOL)
Insoluble
Log S (Ali)
-9.3
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.19
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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