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CAS 851942-89-7 (S)-4,4-DIBUTYL-2,6-BIS(3,4,5-TRIFLUOROPHENYL)-4,5-DIHYDRO-3H-DINAPHTHO[7,6,1,2-CDE]AZEPINIUM BROMIDE molecular structure lightbox
CAS RN: 851942-89-7

(S)-4,4-DIBUTYL-2,6-BIS(3,4,5-TRIFLUOROPHENYL)-4,5-DIHYDRO-3H-DINAPHTHO[7,6,1,2-CDE]AZEPINIUM BROMIDE

Product Availability

Choose a grade to view its available package options.

4 package records3 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250123 50mg Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20260304 100mg In stock Shanghai Inquiry
Batchno.20260418 1g In stock Shanghai Inquiry
Batchno.20251010 250mg In stock Shanghai Inquiry
  • Product code: SSC-193420
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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: 0.25g
  • Available purity: ≥95%
  • 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 851942-89-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Shenzhen Inquiry

851942-89-7 / 13,13-dibutyl-10,16-bis(3,4,5-trifluorophenyl)-13-azoniapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene bromide

Standard CAS: 851942-89-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
851942-89-7
Multi CAS
No
Molecular Formula
BC42H36NRf6
Molecular Weight
748.600000
Exact Mass
747.193530
InChI
InChI=1S/C42H36F6N.BrH/c1-3-5-15-49(16-6-4-2)23-33-31(27-19-35(43)41(47)36(44)20-27)17-25-11-7-9-13-29(25)39(33)40-30-14-10-8-12-26(30)18-32(34(40)24-49)28-21-37(45)42(48)38(46)22-28;/h7-14,17-22H,3-6,15-16,23-24H2,1-2H3;1H/q+1;/p-1
InChIKey
LOMUZNOWQYZTRP-UHFFFAOYSA-M

Computed Properties

Structural Parameters

Heavy atom count
50
Aromatic heavy atom count
32
Fraction Csp3
0.24
Rotatable bonds
8
H-bond acceptors
7
Molar refractivity
184.73
TPSA
0.0000

LogP / Solubility

WLOGP
9.26
MLOGP
8.22
XLogP3
9.26
Consensus LogP
8.91
Log S (ESOL)
-10.26
Class (ESOL)
Insoluble
Log S (Ali)
-12.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-13.17
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)
-0.71

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
6

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