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CAS 1245748-56-4 (11bR)-2,6-Bis[4-(trifluoromethyl)phenyl]dinaphtho[2,1-d:1′,2′-f][1,3,2]dithiazepine 3,3,5,5-tetraoxide molecular structure lightbox
CAS RN: 1245748-56-4

(11bR)-2,6-Bis[4-(trifluoromethyl)phenyl]dinaphtho[2,1-d:1′,2′-f][1,3,2]dithiazepine 3,3,5,5-tetraoxide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250525 50mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1245748-56-4
  • Purity/Analytical Methods: >99.0%
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1245748-56-4 / 10,16-bis[4-(trifluoromethyl)phenyl]-12lambda6,14lambda6-dithia-13-azapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene 12,12,14,14-tetraoxide

Standard CAS: 1245748-56-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1245748-56-4
Multi CAS
No
Molecular Formula
C34H19F6NO4S2
Molecular Weight
683.600000
Exact Mass
683.065969
SMILES
C1=CC=C2C(=C1)C=C(C3=C2C4=C(C(=CC5=CC=CC=C54)C6=CC=C(C=C6)C(F)(F)F)S(=O)(=O)NS3(=O)=O)C7=CC=C(C=C7)C(F)(F)F
InChI
InChI=1S/C34H19F6NO4S2/c35-33(36,37)23-13-9-19(10-14-23)27-17-21-5-1-3-7-25(21)29-30-26-8-4-2-6-22(26)18-28(20-11-15-24(16-12-20)34(38,39)40)32(30)47(44,45)41-46(42,43)31(27)29/h1-18,41H
InChIKey
FQLCMGCITBTGMR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
32
Fraction Csp3
0.06
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
165.27
TPSA
80.31

LogP / Solubility

WLOGP
9.01
MLOGP
7.99
XLogP3
9.2
Consensus LogP
8.73
Log S (ESOL)
-10.13
Class (ESOL)
Insoluble
Log S (Ali)
-11.67
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.49

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
6

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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