2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid

C77H101BBr2O2S6Si4 — CID 159431876

IUPAC2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid
SMILESCC(C)[Si](C#Cc1c2cc(-c3cccs3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(C3=CC=CC3)sc12)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(Br)sc12)(C(C)C)C(C)C.OB(O)c1cccs1
InChIInChI=1S/C41H52S3Si2.C32H44Br2S2Si2.C4H5BO2S/c1-26(2)45(27(3)4,28(5)6)22-19-33-35-24-38(32-16-13-14-17-32)43-40(35)34(20-23-46(29(7)8,30(9)10)31(11)12)36-25-39(44-41(33)36)37-18-15-21-42-37;1-19(2)37(20(3)4,21(5)6)15-13-25-27-17-29(33)36-32(27)26(28-18-30(34)35-31(25)28)14-16-38(22(7)8,23(9)10)24(11)12;6-5(7)4-2-1-3-8-4/h13-16,18,21,24-31H,17H2,1-12H3;17-24H,1-12H3;1-3,6-7H
InChIKeyLRBVWIGMXQRNME-UHFFFAOYSA-N
MW1534.02 g/mol
LogP26.53
Rot. Bonds15

About 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid

2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid (PubChem CID 159431876) has the molecular formula C77H101BBr2O2S6Si4 and a molecular weight of 1534.02 g/mol. Its IUPAC name is 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid.

Molecular Properties

Compound Name2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid
PubChem CID159431876
Molecular FormulaC77H101BBr2O2S6Si4
Molecular Weight1534.02 g/mol
Exact Mass1530.37
IUPAC Name2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid
SMILESCC(C)[Si](C#Cc1c2cc(-c3cccs3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(C3=CC=CC3)sc12)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(Br)sc12)(C(C)C)C(C)C.OB(O)c1cccs1
InChIInChI=1S/C41H52S3Si2.C32H44Br2S2Si2.C4H5BO2S/c1-26(2)45(27(3)4,28(5)6)22-19-33-35-24-38(32-16-13-14-17-32)43-40(35)34(20-23-46(29(7)8,30(9)10)31(11)12)36-25-39(44-41(33)36)37-18-15-21-42-37;1-19(2)37(20(3)4,21(5)6)15-13-25-27-17-29(33)36-32(27)26(28-18-30(34)35-31(25)28)14-16-38(22(7)8,23(9)10)24(11)12;6-5(7)4-2-1-3-8-4/h13-16,18,21,24-31H,17H2,1-12H3;17-24H,1-12H3;1-3,6-7H
InChIKeyLRBVWIGMXQRNME-UHFFFAOYSA-N
XLogP26.53
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001534.02
LogP ≤ 526.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid with MolForge

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Related Compounds

2-[2,6-Bis(thieno[2,3-f][1]benzothiol-2-yl)-4-(2-tributylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tributylsilane
CID 168303237
Octyl-[2-[4-[2-[octyl-di(propan-2-yl)silyl]ethynyl]-2,6-bis(thieno[2,3-f][1]benzothiol-2-yl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl]-di(propan-2-yl)silane
CID 168303238
2-[2,6-Bis(thieno[2,3-f][1]benzothiol-2-yl)-4-[2-[tris(2-methylpropyl)silyl]ethynyl]thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tris(2-methylpropyl)silane
CID 168303239
2-[2,6-Bis(thieno[2,3-f][1]benzothiol-2-yl)-4-(2-tripentylsilylethynyl)thieno[2,3-f][1]benzothiol-8-yl]ethynyl-tripentylsilane
CID 168303241
[8-Bromo-15,20-bis(trimethylsilyl)-3,10,14,21-tetrathiahexacyclo[10.10.0.02,6.07,11.013,17.018,22]docosa-1(22),2(6),4,7(11),8,12,15,17,19-nonaen-4-yl]-trimethylsilane
CID 168330235
2,6-Dibromo-4,8-bis[(triethylsilanyl)ethynyl]-1,5-dithia-s-indacene
CID 58012934
2,6-Dibromo-4,8-bis[(triisopropylsilanyl)ethynyl]-1,5-dithia-s-indacene
CID 58012939
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
[4-(3-Ethylhept-1-ynyl)-8-(3-ethylnon-1-ynyl)-6-methylthieno[2,3-f][1]benzothiol-2-yl]-tri(propan-2-yl)silane;8-(3-ethylhept-1-ynyl)-4-(3-ethylnon-1-ynyl)thieno[2,3-f][1]benzothiole
CID 124014513
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
CID 140823939
Tri(propan-2-yl)-[2-[15-[2-tri(propan-2-yl)silylethynyl]-10,13,23,26-tetrathiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-2-yl]ethynyl]silane
CID 140823941
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

Frequently Asked Questions

What is the IUPAC name of 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid?
The IUPAC name of 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid (CID 159431876) is 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid.
What is the SMILES notation for 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid?
The canonical SMILES for 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid is CC(C)[Si](C#Cc1c2cc(-c3cccs3)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(C3=CC=CC3)sc12)(C(C)C)C(C)C.CC(C)[Si](C#Cc1c2cc(Br)sc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2cc(Br)sc12)(C(C)C)C(C)C.OB(O)c1cccs1.
What is the InChIKey of 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid?
The InChIKey is LRBVWIGMXQRNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52S3Si2.C32H44Br2S2Si2.C4H5BO2S/c1-26(2)45(27(3)4,28(5)6)22-19-33-35-24-38(32-16-13-14-17-32)43-40(35)34(20-23-46(29(7)8,30(9)10)31(11)12)36-25-39(44-41(33)36)37-18-15-21-42-37;1-19(2)37(20(3)4,21(5)6)15-13-25-27-17-29(33)36-32(27)26(28-18-30(34)35-31(25)28)14-16-38(22(7)8,23(9)10)24(11)12;6-5(7)4-2-1-3-8-4/h13-16,18,21,24-31H,17H2,1-12H3;17-24H,1-12H3;1-3,6-7H.
What are the key properties of 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid?
2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid has a molecular weight of 1534.02 g/mol, XLogP of 26.53, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-cyclopenta-1,3-dien-1-yl-2-thiophen-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;thiophen-2-ylboronic acid is sourced from PubChem (CID 159431876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).