2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid

C76H87BBr2O2S4Si4 — CID 162241669

IUPAC2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid
SMILESCC[Si](C#Cc1c2cc(/C=C/c3ccccc3)sc2c(C#C[Si](CC)(CC)CC)c2cc(/C=C/c3ccccc3)sc12)(CC)CC.CC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC.OB(O)/C=C/c1ccccc1
InChIInChI=1S/C42H46S2Si2.C26H32Br2S2Si2.C8H9BO2/c1-7-45(8-2,9-3)29-27-37-39-31-35(25-23-33-19-15-13-16-20-33)44-42(39)38(28-30-46(10-4,11-5)12-6)40-32-36(43-41(37)40)26-24-34-21-17-14-18-22-34;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;10-9(11)7-6-8-4-2-1-3-5-8/h13-26,31-32H,7-12H2,1-6H3;17-18H,7-12H2,1-6H3;1-7,10-11H/b25-23+,26-24+;;7-6+
InChIKeyZWUBYUIMTPCIQN-JINXVQBSSA-N
MW1443.76 g/mol
LogP24.41
Rot. Bonds18

About 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid

2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid (PubChem CID 162241669) has the molecular formula C76H87BBr2O2S4Si4 and a molecular weight of 1443.76 g/mol. Its IUPAC name is 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid.

Molecular Properties

Compound Name2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid
PubChem CID162241669
Molecular FormulaC76H87BBr2O2S4Si4
Molecular Weight1443.76 g/mol
Exact Mass1440.31
IUPAC Name2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid
SMILESCC[Si](C#Cc1c2cc(/C=C/c3ccccc3)sc2c(C#C[Si](CC)(CC)CC)c2cc(/C=C/c3ccccc3)sc12)(CC)CC.CC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC.OB(O)/C=C/c1ccccc1
InChIInChI=1S/C42H46S2Si2.C26H32Br2S2Si2.C8H9BO2/c1-7-45(8-2,9-3)29-27-37-39-31-35(25-23-33-19-15-13-16-20-33)44-42(39)38(28-30-46(10-4,11-5)12-6)40-32-36(43-41(37)40)26-24-34-21-17-14-18-22-34;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;10-9(11)7-6-8-4-2-1-3-5-8/h13-26,31-32H,7-12H2,1-6H3;17-18H,7-12H2,1-6H3;1-7,10-11H/b25-23+,26-24+;;7-6+
InChIKeyZWUBYUIMTPCIQN-JINXVQBSSA-N
XLogP24.41
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001443.76
LogP ≤ 524.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid with MolForge

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Related Compounds

6,35-Dibromo-10,13,19,22,28,31-hexaethyl-11,12,20,21,29,30-hexakis-phenyl-7,16,25,34-tetrathiadecacyclo[22.14.0.02,17.03,15.04,8.09,14.018,23.026,38.027,32.033,37]octatriaconta-1(24),2(17),3,5,8,10,12,14,18,20,22,26,28,30,32,35,37-heptadecaene
CID 101391881
2-[2,6-Bis(1-benzothiophen-2-yl)-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane
CID 58012936
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
2,8-Dibromo-6,12-bis(triethylsilylethynyl)-dibenzo[d,d']benzo[1,2-b;4,5-b']dithiophene
CID 59318917
2-[6,16-Bis(5-methylthiophen-2-yl)-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane
CID 59318920
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
2-[6,16-Bis(5-methylthiophen-2-yl)-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane;2-[6,16-dibromo-12-(2-triethylsilylethynyl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaen-2-yl]ethynyl-triethylsilane;(5-methylthiophen-2-yl)boronic acid
CID 157100451
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
1-Benzothiophen-2-ylboronic acid;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-dibromo-4-[2-tri(propan-2-yl)silylethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tri(propan-2-yl)silane
CID 157559851
4,8-Bis(3-methylphenyl)thieno[2,3-f][1]benzothiole;2,6-dibromo-4,8-bis(3-methylphenyl)thieno[2,3-f][1]benzothiole
CID 157793071
2-Bromo-4,8-diphenylthieno[2,3-f][1]benzothiole;4,8-diphenylthieno[2,3-f][1]benzothiole
CID 157806938
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

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid?
The IUPAC name of 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid (CID 162241669) is 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid.
What is the SMILES notation for 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid?
The canonical SMILES for 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid is CC[Si](C#Cc1c2cc(/C=C/c3ccccc3)sc2c(C#C[Si](CC)(CC)CC)c2cc(/C=C/c3ccccc3)sc12)(CC)CC.CC[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](CC)(CC)CC)c2cc(Br)sc12)(CC)CC.OB(O)/C=C/c1ccccc1.
What is the InChIKey of 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid?
The InChIKey is ZWUBYUIMTPCIQN-JINXVQBSSA-N. The full InChI is InChI=1S/C42H46S2Si2.C26H32Br2S2Si2.C8H9BO2/c1-7-45(8-2,9-3)29-27-37-39-31-35(25-23-33-19-15-13-16-20-33)44-42(39)38(28-30-46(10-4,11-5)12-6)40-32-36(43-41(37)40)26-24-34-21-17-14-18-22-34;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;10-9(11)7-6-8-4-2-1-3-5-8/h13-26,31-32H,7-12H2,1-6H3;17-18H,7-12H2,1-6H3;1-7,10-11H/b25-23+,26-24+;;7-6+.
What are the key properties of 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid?
2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid has a molecular weight of 1443.76 g/mol, XLogP of 24.41, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-bis[(E)-2-phenylethenyl]-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;2-[2,6-dibromo-4-(2-triethylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-triethylsilane;[(E)-2-phenylethenyl]boronic acid is sourced from PubChem (CID 162241669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).