2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane

C72H84BBrO2S10 — CID 161421100

IUPAC2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
SMILESC=CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC)s5)s4)s3)s2)s1.C=CCCCCCCCCCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1.CCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C33H36S5.C25H37BO2S2.C14H11BrS3/c1-3-5-6-7-8-9-10-11-12-13-25-15-17-27(35-25)29-19-21-31(37-29)33-23-22-32(38-33)30-20-18-28(36-30)26-16-14-24(4-2)34-26;1-6-7-8-9-10-11-12-13-14-15-20-16-17-21(29-20)22-18-19-23(30-22)26-27-24(2,3)25(4,5)28-26;1-2-9-3-4-10(16-9)11-5-6-12(17-11)13-7-8-14(15)18-13/h3,14-23H,1,4-13H2,2H3;6,16-19H,1,7-15H2,2-5H3;3-8H,2H2,1H3
InChIKeyVWSZSJQWDYQSNN-UHFFFAOYSA-N
MW1392.85 g/mol
LogP27.23
Rot. Bonds30

About 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane

2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane (PubChem CID 161421100) has the molecular formula C72H84BBrO2S10 and a molecular weight of 1392.85 g/mol. Its IUPAC name is 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
PubChem CID161421100
Molecular FormulaC72H84BBrO2S10
Molecular Weight1392.85 g/mol
Exact Mass1390.30
IUPAC Name2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane
SMILESC=CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC)s5)s4)s3)s2)s1.C=CCCCCCCCCCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1.CCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1
InChIInChI=1S/C33H36S5.C25H37BO2S2.C14H11BrS3/c1-3-5-6-7-8-9-10-11-12-13-25-15-17-27(35-25)29-19-21-31(37-29)33-23-22-32(38-33)30-20-18-28(36-30)26-16-14-24(4-2)34-26;1-6-7-8-9-10-11-12-13-14-15-20-16-17-21(29-20)22-18-19-23(30-22)26-27-24(2,3)25(4,5)28-26;1-2-9-3-4-10(16-9)11-5-6-12(17-11)13-7-8-14(15)18-13/h3,14-23H,1,4-13H2,2H3;6,16-19H,1,7-15H2,2-5H3;3-8H,2H2,1H3
InChIKeyVWSZSJQWDYQSNN-UHFFFAOYSA-N
XLogP27.23
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds30
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001392.85
LogP ≤ 527.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
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CID 59207290
chloro-[11-[5-[5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]undecyl]-dimethylsilane
CID 102049401
2-dodecyl-5-[5-[5-[5-[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 24746397
lithium;butane;2-hexyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophene;2-[5-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;oxolane;4,4,5,5-tetramethyl-2-propan-2-yloxy-1,3,2-dioxaborolane
CID 159733401
1,4-bis(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;4-(5-bromothiophen-2-yl)-2,5-bis(2-hexyldecyl)-1-[5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione;4,4,5,5-tetramethyl-2-(5-thiophen-2-ylthiophen-2-yl)-1,3,2-dioxaborolane
CID 159579785
[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]methanol
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1-propoxy-1-[5-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]heptan-1-ol
CID 143861715
5-bromothiophene-2-carbaldehyde;hex-5-enylboronic acid;5-hex-5-enylthiophene-2-carbaldehyde
CID 161147018
2-dodecyl-5-ethylthiophene
CID 528251

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
The IUPAC name of 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane (CID 161421100) is 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane is C=CCCCCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CC)s5)s4)s3)s2)s1.C=CCCCCCCCCCc1ccc(-c2ccc(B3OC(C)(C)C(C)(C)O3)s2)s1.CCc1ccc(-c2ccc(-c3ccc(Br)s3)s2)s1.
What is the InChIKey of 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
The InChIKey is VWSZSJQWDYQSNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36S5.C25H37BO2S2.C14H11BrS3/c1-3-5-6-7-8-9-10-11-12-13-25-15-17-27(35-25)29-19-21-31(37-29)33-23-22-32(38-33)30-20-18-28(36-30)26-16-14-24(4-2)34-26;1-6-7-8-9-10-11-12-13-14-15-20-16-17-21(29-20)22-18-19-23(30-22)26-27-24(2,3)25(4,5)28-26;1-2-9-3-4-10(16-9)11-5-6-12(17-11)13-7-8-14(15)18-13/h3,14-23H,1,4-13H2,2H3;6,16-19H,1,7-15H2,2-5H3;3-8H,2H2,1H3.
What are the key properties of 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane?
2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1392.85 g/mol, XLogP of 27.23, 30 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[5-(5-ethylthiophen-2-yl)thiophen-2-yl]thiophene;2-ethyl-5-[5-[5-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene;4,4,5,5-tetramethyl-2-[5-(5-undec-10-enylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 161421100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).