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CAS 2077945-91-4 (5Z,5’Z)-5,5′-((7,7′-(4,4,9,9-tetraoctyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis(benzo[c][1,2,5]thiadiazole-7,4-diyl))bis(methanylylidene))bis(3-ethyl-2-thioxothiazolidin-4-one) molecular structure lightbox
CAS RN: 2077945-91-4

(5Z,5’Z)-5,5′-((7,7′-(4,4,9,9-tetraoctyl-4,9-dihydro-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis(benzo[c][1,2,5]thiadiazole-7,4-diyl))bis(methanylylidene))bis(3-ethyl-2-thioxothiazolidin-4-one)

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260408 50mg / 100mg Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260607 50mg Out of stock Inquiry
  • Product code: SSC-097770
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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: 0.1g
  • 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 2077945-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

2077945-91-4 / (5E)-3-ethyl-5-[[4-[15-[7-[(E)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2,1,3-benzothiadiazol-4-yl]-9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

Standard CAS: 2077945-91-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2077945-91-4
Multi CAS
No
Molecular Formula
C72H88N6O2S8
Molecular Weight
1326.000000
Exact Mass
1324.473446
SMILES
CCCCCCCCC1(C2=CC3=C(C=C2C4=C1C=C(S4)C5=CC=C(C6=NSN=C56)/C=C/7\C(=O)N(C(=S)S7)CC)C(C8=C3SC(=C8)C9=CC=C(C1=NSN=C91)/C=C/1\C(=O)N(C(=S)S1)CC)(CCCCCCCC)CCCCCCCC)CCCCCCCC
InChI
InChI=1S/C72H88N6O2S8/c1-7-13-17-21-25-29-37-71(38-30-26-22-18-14-8-2)53-43-52-54(44-51(53)65-55(71)45-57(83-65)49-35-33-47(61-63(49)75-87-73-61)41-59-67(79)77(11-5)69(81)85-59)72(39-31-27-23-19-15-9-3,40-32-28-24-20-16-10-4)56-46-58(84-66(52)56)50-36-34-48(62-64(50)76-88-74-62)42-60-68(80)78(12-6)70(82)86-60/h33-36,41-46H,7-32,37-40H2,1-6H3/b59-41+,60-42+
InChIKey
HTXQPYFGYQYREE-KOFZYJMNSA-N

Computed Properties

Structural Parameters

Heavy atom count
88
Aromatic heavy atom count
34
Fraction Csp3
0.53
Rotatable bonds
34
H-bond acceptors
14
Molar refractivity
390.52
TPSA
92.18

LogP / Solubility

WLOGP
23.13
MLOGP
20.49
XLogP3
27.4
Consensus LogP
23.67
Log S (ESOL)
-20.68
Class (ESOL)
Insoluble
Log S (Ali)
-27.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-31.56
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)
5.61

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
8

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