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CAS 1025451-57-3 4,7-Bis(5-trimethylstannyl-2-thienyl)-2,1,3-benzothiadiazole molecular structure lightbox
CAS RN: 1025451-57-3

4,7-Bis(5-trimethylstannyl-2-thienyl)-2,1,3-benzothiadiazole

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250928 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20251217 10g In stock Shanghai Inquiry
Batchno.20250326 1g In stock Shanghai Inquiry
Batchno.20250212 250mg In stock Shanghai Inquiry
Batchno.20251128 5g In stock Shanghai Inquiry
  • Product code: ICTB4453
  • Purity/Analytical Methods: >95.0%(GC)
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1025451-57-3 / trimethyl-[5-[4-(5-trimethylstannylthiophen-2-yl)-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]stannane

2,1,3-Benzothiadiazole, 4,7-bis(5-(trimethylstannyl)-2-thienyl)- | 2,1,3-Benzothiadiazole, 4,7-bis[5-(trimethylstannyl)-2-thienyl]- | RefChem:439925

Standard CAS: 1025451-57-3 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1025451-57-3
Multi CAS
Yes
Molecular Formula
C20H24N2S3Sn2
Molecular Weight
626.000000
Exact Mass
625.913970
SMILES
C[Sn](C)(C)C1=CC=C(S1)C2=CC=C(C3=NSN=C23)C4=CC=C(S4)[Sn](C)(C)C
InChI
InChI=1S/C14H6N2S3.6CH3.2Sn/c1-3-11(17-7-1)9-5-6-10(12-4-2-8-18-12)14-13(9)15-19-16-14;;;;;;;;/h1-6H;6*1H3;;
InChIKey
INHYKPMJJAWZKY-UHFFFAOYSA-N
Synonyms
2,1,3-Benzothiadiazole, 4,7-bis(5-(trimethylstannyl)-2-thienyl)- 2,1,3-Benzothiadiazole, 4,7-bis[5-(trimethylstannyl)-2-thienyl]- RefChem:439925 807-968-0 4,7-bis(5-(trimethylstannyl)thiophen-2-yl)benzo[c][1,2,5]thiadiazole

Computed Properties

Structural Parameters

Heavy atom count
27
Aromatic heavy atom count
19
Fraction Csp3
0.3
Rotatable bonds
4
H-bond acceptors
5
Molar refractivity
130
TPSA
25.78

LogP / Solubility

WLOGP
6.24
MLOGP
5.54
XLogP3
6.24
Consensus LogP
6.01
Log S (ESOL)
-7.91
Class (ESOL)
Insoluble
Log S (Ali)
-9.2
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.39
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)
-2.11

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Acute Toxic Environmental Hazard
Signal
Danger
GHS Hazard Statements
H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral] H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal] H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation] H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

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