2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane

C40H50S4Si2 — CID 68812059

IUPAC2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc(-c3cccs3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cccs3)sc12)(C(C)C)C(C)C
InChIInChI=1S/C40H50S4Si2/c1-25(2)45(26(3)4,27(5)6)21-17-31-33-23-37(35-15-13-19-41-35)44-40(33)32(18-22-46(28(7)8,29(9)10)30(11)12)34-24-38(43-39(31)34)36-16-14-20-42-36/h13-16,19-20,23-30H,1-12H3
InChIKeyBHZVYAFOXWIKLC-UHFFFAOYSA-N
MW715.28 g/mol
LogP14.71
Rot. Bonds8

About 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane

2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (PubChem CID 68812059) has the molecular formula C40H50S4Si2 and a molecular weight of 715.28 g/mol. Its IUPAC name is 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID68812059
Molecular FormulaC40H50S4Si2
Molecular Weight715.28 g/mol
Exact Mass714.23
IUPAC Name2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
SMILESCC(C)[Si](C#Cc1c2cc(-c3cccs3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cccs3)sc12)(C(C)C)C(C)C
InChIInChI=1S/C40H50S4Si2/c1-25(2)45(26(3)4,27(5)6)21-17-31-33-23-37(35-15-13-19-41-35)44-40(33)32(18-22-46(28(7)8,29(9)10)30(11)12)34-24-38(43-39(31)34)36-16-14-20-42-36/h13-16,19-20,23-30H,1-12H3
InChIKeyBHZVYAFOXWIKLC-UHFFFAOYSA-N
XLogP14.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.28
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (CID 68812059) is 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane is CC(C)[Si](C#Cc1c2cc(-c3cccs3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cccs3)sc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is BHZVYAFOXWIKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50S4Si2/c1-25(2)45(26(3)4,27(5)6)21-17-31-33-23-37(35-15-13-19-41-35)44-40(33)32(18-22-46(28(7)8,29(9)10)30(11)12)34-24-38(43-39(31)34)36-16-14-20-42-36/h13-16,19-20,23-30H,1-12H3.
What are the key properties of 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane?
2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 715.28 g/mol, XLogP of 14.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dithiophen-2-yl-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 68812059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).