1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane

C94H99BBr4O4S9Si5 — CID 158281101

IUPAC1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane
SMILESC#C[Si](CC)(CC)CC.CC[Si](C#Cc1c2cc(-c3cc4ccccc4s3)sc2c(C#C[Si](CC)(CC)CC)c2cc(-c3cc4ccccc4s3)sc12)(CC)CC.CC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC.O=C1c2cc(Br)sc2C(=O)c2cc(Br)sc21.OB(O)c1cc2ccccc2s1
InChIInChI=1S/C42H42S4Si2.C26H32Br2S2Si2.C10H2Br2O2S2.C8H7BO2S.C8H16Si/c1-7-47(8-2,9-3)23-21-31-33-27-39(37-25-29-17-13-15-19-35(29)43-37)46-42(33)32(22-24-48(10-4,11-5)12-6)34-28-40(45-41(31)34)38-26-30-18-14-16-20-36(30)44-38;1-7-31(8-2,9-3)15-13-19-21-17-23(27)30-26(21)20(22-18-24(28)29-25(19)22)14-16-32(10-4,11-5)12-6;11-5-1-3-7(13)10-4(2-6(12)16-10)8(14)9(3)15-5;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-5-9(6-2,7-3)8-4/h13-20,25-28H,7-12H2,1-6H3;17-18H,7-12H2,1-6H3;1-2H;1-5,10-11H;1H,6-8H2,2-4H3
InChIKeyGKFJFFLNZJLKGX-UHFFFAOYSA-N
MW2052.28 g/mol
LogP32.48
Rot. Bonds18

About 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane

1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane (PubChem CID 158281101) has the molecular formula C94H99BBr4O4S9Si5 and a molecular weight of 2052.28 g/mol. Its IUPAC name is 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane.

Molecular Properties

Compound Name1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane
PubChem CID158281101
Molecular FormulaC94H99BBr4O4S9Si5
Molecular Weight2052.28 g/mol
Exact Mass2046.07
IUPAC Name1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane
SMILESC#C[Si](CC)(CC)CC.CC[Si](C#Cc1c2cc(-c3cc4ccccc4s3)sc2c(C#C[Si](CC)(CC)CC)c2cc(-c3cc4ccccc4s3)sc12)(CC)CC.CC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC.O=C1c2cc(Br)sc2C(=O)c2cc(Br)sc21.OB(O)c1cc2ccccc2s1
InChIInChI=1S/C42H42S4Si2.C26H32Br2S2Si2.C10H2Br2O2S2.C8H7BO2S.C8H16Si/c1-7-47(8-2,9-3)23-21-31-33-27-39(37-25-29-17-13-15-19-35(29)43-37)46-42(33)32(22-24-48(10-4,11-5)12-6)34-28-40(45-41(31)34)38-26-30-18-14-16-20-36(30)44-38;1-7-31(8-2,9-3)15-13-19-21-17-23(27)30-26(21)20(22-18-24(28)29-25(19)22)14-16-32(10-4,11-5)12-6;11-5-1-3-7(13)10-4(2-6(12)16-10)8(14)9(3)15-5;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-5-9(6-2,7-3)8-4/h13-20,25-28H,7-12H2,1-6H3;17-18H,7-12H2,1-6H3;1-2H;1-5,10-11H;1H,6-8H2,2-4H3
InChIKeyGKFJFFLNZJLKGX-UHFFFAOYSA-N
XLogP32.48
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002052.28
LogP ≤ 532.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane?
The IUPAC name of 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane (CID 158281101) is 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane.
What is the SMILES notation for 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane?
The canonical SMILES for 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane is C#C[Si](CC)(CC)CC.CC[Si](C#Cc1c2cc(-c3cc4ccccc4s3)sc2c(C#C[Si](CC)(CC)CC)c2cc(-c3cc4ccccc4s3)sc12)(CC)CC.CC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC.O=C1c2cc(Br)sc2C(=O)c2cc(Br)sc21.OB(O)c1cc2ccccc2s1.
What is the InChIKey of 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane?
The InChIKey is GKFJFFLNZJLKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H42S4Si2.C26H32Br2S2Si2.C10H2Br2O2S2.C8H7BO2S.C8H16Si/c1-7-47(8-2,9-3)23-21-31-33-27-39(37-25-29-17-13-15-19-35(29)43-37)46-42(33)32(22-24-48(10-4,11-5)12-6)34-28-40(45-41(31)34)38-26-30-18-14-16-20-36(30)44-38;1-7-31(8-2,9-3)15-13-19-21-17-23(27)30-26(21)20(22-18-24(28)29-25(19)22)14-16-32(10-4,11-5)12-6;11-5-1-3-7(13)10-4(2-6(12)16-10)8(14)9(3)15-5;10-9(11)8-5-6-3-1-2-4-7(6)12-8;1-5-9(6-2,7-3)8-4/h13-20,25-28H,7-12H2,1-6H3;17-18H,7-12H2,1-6H3;1-2H;1-5,10-11H;1H,6-8H2,2-4H3.
What are the key properties of 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane?
1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane has a molecular weight of 2052.28 g/mol, XLogP of 32.48, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-2-ylboronic acid;2-[2,6-bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2,6-dibromothieno[2,3-f][1]benzothiole-4,8-dione;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;triethyl(ethynyl)silane is sourced from PubChem (CID 158281101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).