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CAS 1049034-71-0 2,7-dibroMo-4,9-dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b:5,6-b’]dithiophene molecular structure lightbox
CAS RN: 1049034-71-0

2,7-dibroMo-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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4 package records4 with current stock2 grade groups
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250514 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260524 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20250516 1g In stock Shanghai, Tianjin, Chengdu Inquiry
Batchno.20250113 250mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
  • Product code: SSC-006653
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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 1049034-71-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

1049034-71-0 / 6,15-dibromo-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

2,7-Dibromo-4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene | MFCD27952573 | 6,15-dibromo-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

Standard CAS: 1049034-71-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1049034-71-0
Multi CAS
No
Molecular Formula
C64H72Br2S2
Molecular Weight
1065.200000
Exact Mass
1064.342170
SMILES
CCCCCCC1=CC=C(C=C1)C2(C3=CC4=C(C=C3C5=C2C=C(S5)Br)C(C6=C4SC(=C6)Br)(C7=CC=C(C=C7)CCCCCC)C8=CC=C(C=C8)CCCCCC)C9=CC=C(C=C9)CCCCCC
InChI
InChI=1S/C64H72Br2S2/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)55-41-54-56(42-53(55)61-57(63)43-59(65)67-61)64(58-44-60(66)68-62(54)58,51-37-29-47(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
KEJUJAPHYLMYCY-UHFFFAOYSA-N
Synonyms
2,7-Dibromo-4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene MFCD27952573 6,15-dibromo-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 2,7-dibroMo-4,9-dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b 2,7-dibroMo-4,9-dihydro-4,4,9,9-tetrakis(4-hexylphenyl)-s-indaceno[1,2-b:5,6-b']dithiophene

Computed Properties

Structural Parameters

Heavy atom count
68
Aromatic heavy atom count
40
Fraction Csp3
0.41
Rotatable bonds
24
H-bond acceptors
2
Molar refractivity
303.59
TPSA
56.5000

LogP / Solubility

WLOGP
20.55
MLOGP
18.19
XLogP3
24.8
Consensus LogP
21.18
Log S (ESOL)
-18.24
Class (ESOL)
Insoluble
Log S (Ali)
-23.13
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-26.52
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)
5.37

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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