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CAS 1201921-81-4 2,6-Bis(triMethyltin)-4,4-bis(2-dodecylbenzo)-4H-cyclopenta[2,1-b:3,4-b’]dithiophene molecular structure lightbox
CAS RN: 1201921-81-4

2,6-Bis(triMethyltin)-4,4-bis(2-dodecylbenzo)-4H-cyclopenta[2,1-b:3,4-b’]dithiophene

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250404 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1201921-81-4
  • Purity/Analytical Methods: >99.0%
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1201921-81-4 / [7,7-bis(2-dodecylphenyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane

(4,4-Bis(2-dodecylphenyl)-4H-cyclopenta[1,2-b:5,4-b']dithiophene-2,6-diyl)bis(trimethylstannane) | [7,7-bis(2-dodecylphenyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane | DTXSID20857038

Standard CAS: 1201921-81-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1201921-81-4
Multi CAS
No
Molecular Formula
C51H78S2Sn2
Molecular Weight
992.700000
Exact Mass
992.358300
SMILES
CCCCCCCCCCCCC1=CC=CC=C1C2(C3=C(C4=C2C=C(S4)[Sn](C)(C)C)SC(=C3)[Sn](C)(C)C)C5=CC=CC=C5CCCCCCCCCCCC
InChI
InChI=1S/C45H60S2.6CH3.2Sn/c1-3-5-7-9-11-13-15-17-19-21-27-37-29-23-25-31-39(37)45(41-33-35-46-43(41)44-42(45)34-36-47-44)40-32-26-24-30-38(40)28-22-20-18-16-14-12-10-8-6-4-2;;;;;;;;/h23-26,29-34H,3-22,27-28H2,1-2H3;6*1H3;;
InChIKey
QHVSWTQJBACOQM-UHFFFAOYSA-N
Synonyms
(4,4-Bis(2-dodecylphenyl)-4H-cyclopenta[1,2-b:5,4-b']dithiophene-2,6-diyl)bis(trimethylstannane) [7,7-bis(2-dodecylphenyl)-10-trimethylstannyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane DTXSID20857038 2,6-Bis(triMethyltin)-4,4-bis(2-dodecylbenzo)-4H-cyclopenta[2,1-b:3,4-b/']dithiophene [4,4-Bis(2-dodecylphenyl)-4H-cyclopenta[1,2-b:5,4-b']bisthiene-2,6-diyl]bis(trimethylstannane)

Computed Properties

Structural Parameters

Heavy atom count
55
Aromatic heavy atom count
22
Fraction Csp3
0.61
Rotatable bonds
26
H-bond acceptors
2
Molar refractivity
256.56
TPSA
56.5000

LogP / Solubility

WLOGP
16.19
MLOGP
14.34
XLogP3
16.19
Consensus LogP
15.57
Log S (ESOL)
-14.77
Class (ESOL)
Insoluble
Log S (Ali)
-19.39
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-22.67
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)
2.72

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

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