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CAS 1343457-63-5 Thieno[3′,2′:4,5]cyclopenta[1,2-b]thieno[2”,3”:3′,4′]cyclopenta [1′,2′:4,5]thieno[2,3-d]thiophene,4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro- molecular structure lightbox
CAS RN: 1343457-63-5

Thieno[3′,2′:4,5]cyclopenta[1,2-b]thieno[2”,3”:3′,4′]cyclopenta [1′,2′:4,5]thieno[2,3-d]thiophene,4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-

  • Product code: SSC-041978
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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: ≥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 1343457-63-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1343457-63-5 / 3,3,13,13-tetrakis(4-hexylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene

Standard CAS: 1343457-63-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1343457-63-5
Multi CAS
No
Molecular Formula
C64H72S4
Molecular Weight
969.500000
Exact Mass
968.451687
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=C(C4=C2C5=C(S4)C6=C(S5)C7=C(C6(C8=CC=C(C=C8)CCCCCC)C9=CC=C(C=C9)CCCCCC)C=CS7)SC=C3)C1=CC=C(C=C1)CCCCCC
InChI
InChI=1S/C64H72S4/c1-5-9-13-17-21-45-25-33-49(34-26-45)63(50-35-27-46(28-36-50)22-18-14-10-6-2)53-41-43-65-57(53)59-55(63)61-62(67-59)56-60(68-61)58-54(42-44-66-58)64(56,51-37-29-47(30-38-51)23-19-15-11-7-3)52-39-31-48(32-40-52)24-20-16-12-8-4/h25-44H,5-24H2,1-4H3
InChIKey
LYRITGJIGPNTLW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
42
Fraction Csp3
0.41
Rotatable bonds
24
H-bond acceptors
4
Molar refractivity
301.45
TPSA
113.0000

LogP / Solubility

WLOGP
20.3
MLOGP
17.96
XLogP3
23.6
Consensus LogP
20.62
Log S (ESOL)
-17.52
Class (ESOL)
Insoluble
Log S (Ali)
-22.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.69
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)
5.78

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7.5

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