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

C40H48Br2S4Si2 — CID 140823942

IUPAC2-[2,6-bis(3-bromothiophen-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(-c3sccc3Br)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3sccc3Br)sc12)(C(C)C)C(C)C
InChIInChI=1S/C40H48Br2S4Si2/c1-23(2)47(24(3)4,25(5)6)19-15-29-31-21-35(39-33(41)13-17-43-39)46-38(31)30(16-20-48(26(7)8,27(9)10)28(11)12)32-22-36(45-37(29)32)40-34(42)14-18-44-40/h13-14,17-18,21-28H,1-12H3
InChIKeyVWBQKWDQYFNPHJ-UHFFFAOYSA-N
MW873.07 g/mol
LogP16.24
Rot. Bonds8

About 2-[2,6-bis(3-bromothiophen-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(3-bromothiophen-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 140823942) has the molecular formula C40H48Br2S4Si2 and a molecular weight of 873.07 g/mol. Its IUPAC name is 2-[2,6-bis(3-bromothiophen-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(3-bromothiophen-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
PubChem CID140823942
Molecular FormulaC40H48Br2S4Si2
Molecular Weight873.07 g/mol
Exact Mass870.05
IUPAC Name2-[2,6-bis(3-bromothiophen-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(-c3sccc3Br)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3sccc3Br)sc12)(C(C)C)C(C)C
InChIInChI=1S/C40H48Br2S4Si2/c1-23(2)47(24(3)4,25(5)6)19-15-29-31-21-35(39-33(41)13-17-43-39)46-38(31)30(16-20-48(26(7)8,27(9)10)28(11)12)32-22-36(45-37(29)32)40-34(42)14-18-44-40/h13-14,17-18,21-28H,1-12H3
InChIKeyVWBQKWDQYFNPHJ-UHFFFAOYSA-N
XLogP16.24
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.07
LogP ≤ 516.24
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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Related Compounds

potassium;2-[2,6-bis(3-bromothiophen-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(3-ethynylthiophen-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane;dichloroplatinum;trimethyl-[2-[2-[2-[3-(2-trimethylsilylethynyl)thiophen-2-yl]-4,8-bis[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-6-yl]thiophen-3-yl]ethynyl]silane;hydroxide
CID 157251553
2-[2,6-bis(5-methylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 87430763
tri(propan-2-yl)-[2-(12-prop-1-ynyl-4,10,16-trithiapentacyclo[9.6.0.02,9.03,7.013,17]heptadeca-1,3(7),5,8,11,13(17),14-heptaen-8-yl)ethynyl]silane
CID 158875865
2-(3-bromothiophen-2-yl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 63796850
2-pentacen-6-ylethynyl-tri(propan-2-yl)silane
CID 141495098
2-[2,6-bis(5-naphthalen-2-ylthiophen-2-yl)-10-[2-tri(propan-2-yl)silylethynyl]anthracen-9-yl]ethynyl-tri(propan-2-yl)silane
CID 102141647
1,4-bis[2-tri(propan-2-yl)silylethynyl]naphthalene-2,3-diamine
CID 73211982
2-(4-bromo-2,5-dimethylphenyl)ethynyl-tri(propan-2-yl)silane
CID 102431450
2-[13-[2-(4-bromophenyl)ethynyl]pentacen-6-yl]ethynyl-tri(propan-2-yl)silane
CID 102596944
2-(7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaen-6-yl)ethynyl-tri(propan-2-yl)silane
CID 58410993
5-(3-bromothiophen-2-yl)-3-methyl-1,2-oxazole
CID 169499017
2-(3-bromothiophen-2-yl)ethynyl-trimethylsilane
CID 15339452

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis(3-bromothiophen-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(3-bromothiophen-2-yl)-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane (CID 140823942) is 2-[2,6-bis(3-bromothiophen-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(3-bromothiophen-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(3-bromothiophen-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(-c3sccc3Br)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(-c3sccc3Br)sc12)(C(C)C)C(C)C.
What is the InChIKey of 2-[2,6-bis(3-bromothiophen-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 VWBQKWDQYFNPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48Br2S4Si2/c1-23(2)47(24(3)4,25(5)6)19-15-29-31-21-35(39-33(41)13-17-43-39)46-38(31)30(16-20-48(26(7)8,27(9)10)28(11)12)32-22-36(45-37(29)32)40-34(42)14-18-44-40/h13-14,17-18,21-28H,1-12H3.
What are the key properties of 2-[2,6-bis(3-bromothiophen-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(3-bromothiophen-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 873.07 g/mol, XLogP of 16.24, 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(3-bromothiophen-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 140823942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).