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

C48H54S4Si2 — CID 58012943

IUPAC2-[2,6-bis(1-benzothiophen-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(-c3cc4ccccc4s3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cc4ccccc4s3)sc12)(C(C)C)C(C)C
InChIInChI=1S/C48H54S4Si2/c1-29(2)53(30(3)4,31(5)6)23-21-37-39-27-45(43-25-35-17-13-15-19-41(35)49-43)52-48(39)38(22-24-54(32(7)8,33(9)10)34(11)12)40-28-46(51-47(37)40)44-26-36-18-14-16-20-42(36)50-44/h13-20,25-34H,1-12H3
InChIKeySGMXODCZRLTILQ-UHFFFAOYSA-N
MW815.40 g/mol
LogP17.02
Rot. Bonds8

About 2-[2,6-bis(1-benzothiophen-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-bis(1-benzothiophen-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 58012943) has the molecular formula C48H54S4Si2 and a molecular weight of 815.40 g/mol. Its IUPAC name is 2-[2,6-bis(1-benzothiophen-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-bis(1-benzothiophen-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID58012943
Molecular FormulaC48H54S4Si2
Molecular Weight815.40 g/mol
Exact Mass814.26
IUPAC Name2-[2,6-bis(1-benzothiophen-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(-c3cc4ccccc4s3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cc4ccccc4s3)sc12)(C(C)C)C(C)C
InChIInChI=1S/C48H54S4Si2/c1-29(2)53(30(3)4,31(5)6)23-21-37-39-27-45(43-25-35-17-13-15-19-41(35)49-43)52-48(39)38(22-24-54(32(7)8,33(9)10)34(11)12)40-28-46(51-47(37)40)44-26-36-18-14-16-20-42(36)50-44/h13-20,25-34H,1-12H3
InChIKeySGMXODCZRLTILQ-UHFFFAOYSA-N
XLogP17.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.40
LogP ≤ 517.02
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-bis(1-benzothiophen-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-bis(1-benzothiophen-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (CID 58012943) is 2-[2,6-bis(1-benzothiophen-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-bis(1-benzothiophen-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-bis(1-benzothiophen-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(-c3cc4ccccc4s3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3cc4ccccc4s3)sc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2,6-bis(1-benzothiophen-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 SGMXODCZRLTILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54S4Si2/c1-29(2)53(30(3)4,31(5)6)23-21-37-39-27-45(43-25-35-17-13-15-19-41(35)49-43)52-48(39)38(22-24-54(32(7)8,33(9)10)34(11)12)40-28-46(51-47(37)40)44-26-36-18-14-16-20-42(36)50-44/h13-20,25-34H,1-12H3.
What are the key properties of 2-[2,6-bis(1-benzothiophen-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-bis(1-benzothiophen-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 815.40 g/mol, XLogP of 17.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis(1-benzothiophen-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 58012943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).