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CAS 1049034-67-4 4,9-Dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b:5,6-b’]dithiophene molecular structure lightbox
CAS RN: 1049034-67-4

4,9-Dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b:5,6-b’]dithiophene

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260422 100mg / 250mg Out of stock 8-10 business days Inquiry
  • Product code: SSC-006652
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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: ＞97%
  • 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 1049034-67-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shanghai Inquiry

1049034-67-4 / 9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene

4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene | MFCD30830342 | 4,9-Dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b

Standard CAS: 1049034-67-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049034-67-4
Multi CAS
No
Molecular Formula
C64H74S2
Molecular Weight
907.400000
Exact Mass
906.523195
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=C(C4=CC5=C(C=C42)C6=C(C5(C7=CC=C(C=C7)CCCCCC)C8=CC=C(C=C8)CCCCCC)C=CS6)SC=C3)C9=CC=C(C=C9)CCCCCC
InChI
InChI=1S/C64H74S2/c1-5-9-13-17-21-47-25-33-51(34-26-47)63(52-35-27-48(28-36-52)22-18-14-10-6-2)57-41-43-65-61(57)55-46-60-56(45-59(55)63)62-58(42-44-66-62)64(60,53-37-29-49(30-38-53)23-19-15-11-7-3)54-39-31-50(32-40-54)24-20-16-12-8-4/h25-46H,5-24H2,1-4H3
InChIKey
CBSVKHCIOFZDGM-UHFFFAOYSA-N
Synonyms
4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene MFCD30830342 4,9-Dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b 9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene SCHEMBL12123476

Computed Properties

Structural Parameters

Heavy atom count
66
Aromatic heavy atom count
40
Fraction Csp3
0.41
Rotatable bonds
24
H-bond acceptors
2
Molar refractivity
288.19
TPSA
56.5000

LogP / Solubility

WLOGP
19.03
MLOGP
16.83
XLogP3
22.7
Consensus LogP
19.52
Log S (ESOL)
-16.32
Class (ESOL)
Insoluble
Log S (Ali)
-20.74
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-24.23
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)
5.25

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

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