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CAS 1887135-97-8 “IN1705, (4,8-Bis(5-(dodecylthio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane)” molecular structure lightbox
CAS RN: 1887135-97-8

“IN1705, (4,8-Bis(5-(dodecylthio)thiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane)”

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Batchno.20250831 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1887135-97-8
  • Purity/Analytical Methods: >99.0%
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1887135-97-8 / [4,8-bis(5-dodecylsulfanylthiophen-2-yl)-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane

Standard CAS: 1887135-97-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1887135-97-8
Multi CAS
No
Molecular Formula
C48H74S6Sn2
Molecular Weight
1080.900000
Exact Mass
1080.215290
SMILES
CCCCCCCCCCCCSC1=CC=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC=C(S5)SCCCCCCCCCCCC)[Sn](C)(C)C
InChI
InChI=1S/C42H56S6.6CH3.2Sn/c1-3-5-7-9-11-13-15-17-19-21-29-43-37-25-23-35(47-37)39-33-27-31-46-42(33)40(34-28-32-45-41(34)39)36-24-26-38(48-36)44-30-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h23-28H,3-22,29-30H2,1-2H3;6*1H3;;
InChIKey
CMMAONAKNRBTBR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
56
Aromatic heavy atom count
22
Fraction Csp3
0.62
Rotatable bonds
28
H-bond acceptors
6
Molar refractivity
274.93
TPSA
164.0000

LogP / Solubility

WLOGP
18.69
MLOGP
16.55
XLogP3
18.69
Consensus LogP
17.98
Log S (ESOL)
-16.76
Class (ESOL)
Insoluble
Log S (Ali)
-21.92
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.56
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)
3.96

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
5

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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