![CAS 1357250-67-9 Stannane, 1,1′-(4,9-dihydro-4,4,9,9-tetraoctyl-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis[1,1,1-trimethyl- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1357250-67-9.gif)
CAS RN: 1357250-67-9
Stannane, 1,1′-(4,9-dihydro-4,4,9,9-tetraoctyl-s-indaceno[1,2-b:5,6-b’]dithiophene-2,7-diyl)bis[1,1,1-trimethyl-
Product Availability
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2 package records1 with current stock1 grade group
- Product code: starshine_CAS1357250-67-9
- Purity/Analytical Methods: >99.0%
1357250-67-9 / trimethyl-(9,9,18,18-tetraoctyl-15-trimethylstannyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl)stannane
Basic Information
CAS
1357250-67-9
Multi CAS
No
Molecular Formula
C54H90S2Sn2
Molecular Weight
1040.800000
Exact Mass
1040.452200
SMILES
CCCCCCCCC1(C2=CC3=C(C=C2C4=C1C=C(S4)[Sn](C)(C)C)C(C5=C3SC(=C5)[Sn](C)(C)C)(CCCCCCCC)CCCCCCCC)CCCCCCCC
InChI
InChI=1S/C48H72S2.6CH3.2Sn/c1-5-9-13-17-21-25-31-47(32-26-22-18-14-10-6-2)41-29-35-49-45(41)39-38-44-40(37-43(39)47)46-42(30-36-50-46)48(44,33-27-23-19-15-11-7-3)34-28-24-20-16-12-8-4;;;;;;;;/h29-30,37-38H,5-28,31-34H2,1-4H3;6*1H3;;
InChIKey
BIZXSWQQJBNVAV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
58
Aromatic heavy atom count
16
Fraction Csp3
0.74
Rotatable bonds
30
H-bond acceptors
2
Molar refractivity
272.56
TPSA
56.5000
LogP / Solubility
WLOGP
18.44
MLOGP
16.32
XLogP3
18.44
Consensus LogP
17.73
Log S (ESOL)
-16.13
Class (ESOL)
Insoluble
Log S (Ali)
-21.41
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-25.33
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)
4.02
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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