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CAS 250734-47-5 [1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane) molecular structure lightbox
CAS RN: 250734-47-5

[1-[(3,5-Dimethyl-1H-pyrrol-2-yl)(3,5-dimethyl-2H-pyrrol-2-ylidene)methyl]-4-iodobenzene](difluoroborane)

Product Availability

Choose a grade to view its available package options.

5 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260530 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20251004 1g Out of stock Inquiry
Batchno.20260407 250mg In stock Shanghai Inquiry
Batchno.20260203 50mg / 200mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20250917 5g Out of stock Inquiry
  • Product code: SSC-120603
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 250734-47-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

250734-47-5 / 2,2-difluoro-8-(4-iodophenyl)-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: 250734-47-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
250734-47-5
Multi CAS
No
Molecular Formula
C19H18BF2IN2
Molecular Weight
450.100000
Exact Mass
450.057580
SMILES
[B-]1(N2C(=CC(=C2C(=C3[N+]1=C(C=C3C)C)C4=CC=C(C=C4)I)C)C)(F)F
InChI
InChI=1S/C19H18BF2IN2/c1-11-9-13(3)24-18(11)17(15-5-7-16(23)8-6-15)19-12(2)10-14(4)25(19)20(24,21)22/h5-10H,1-4H3
InChIKey
VPZZHCAOEMWMSI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
107.15
TPSA
7.94

LogP / Solubility

WLOGP
5.14
MLOGP
4.55
XLogP3
5.14
Consensus LogP
4.94
Log S (ESOL)
-6.13
Class (ESOL)
Insoluble
Log S (Ali)
-6.96
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.97
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)
-1.82

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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