2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

C20H28BO2S2+ — CID 58098289

IUPAC2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2ccc(-c3ccc(CCCCCC)s3)s2)OC1(C)C
InChIInChI=1S/C20H28BO2S2/c1-6-7-8-9-10-15-11-12-16(24-15)17-13-14-18(25-17)21-22-19(2,3)20(4,5)23-21/h11-14H,2,6-10H2,1,3-5H3/q+1
InChIKeyFLISXAHTAWBAME-UHFFFAOYSA-N
MW375.39 g/mol
LogP5.71
Rot. Bonds7

About 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane

2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (PubChem CID 58098289) has the molecular formula C20H28BO2S2+ and a molecular weight of 375.39 g/mol. Its IUPAC name is 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
PubChem CID58098289
Molecular FormulaC20H28BO2S2+
Molecular Weight375.39 g/mol
Exact Mass375.16
IUPAC Name2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
SMILES[CH2+]C1(C)OB(c2ccc(-c3ccc(CCCCCC)s3)s2)OC1(C)C
InChIInChI=1S/C20H28BO2S2/c1-6-7-8-9-10-15-11-12-16(24-15)17-13-14-18(25-17)21-22-19(2,3)20(4,5)23-21/h11-14H,2,6-10H2,1,3-5H3/q+1
InChIKeyFLISXAHTAWBAME-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.39
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

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
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
2-dodecyl-5-[5-[2,3,4,5,6-pentakis[5-(5-dodecylthiophen-2-yl)thiophen-2-yl]phenyl]thiophen-2-yl]thiophene
CID 101109939
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-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
2,5-bis(5-octylthiophen-2-yl)thieno[3,2-b]thiophene
CID 71014668
5-(5-octylthiophen-2-yl)thiophen-2-amine
CID 145051414
2,5-diheptylthiophene
CID 607114
2,5-dioctyl-1,4-bis[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]pyrrolo[3,4-c]pyrrole-3,6-dione
CID 132918185
2-[4-dodecyl-5-[3-dodecyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]thiophen-2-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102195181
[5-(5-icosylthiophen-2-yl)thiophen-2-yl]-trimethylstannane
CID 24744286
tert-butyl-dimethyl-[6-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophen-2-yl]hexoxy]silane
CID 59207290

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The IUPAC name of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane (CID 58098289) is 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is [CH2+]C1(C)OB(c2ccc(-c3ccc(CCCCCC)s3)s2)OC1(C)C.
What is the InChIKey of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
The InChIKey is FLISXAHTAWBAME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BO2S2/c1-6-7-8-9-10-15-11-12-16(24-15)17-13-14-18(25-17)21-22-19(2,3)20(4,5)23-21/h11-14H,2,6-10H2,1,3-5H3/q+1.
What are the key properties of 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane?
2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane has a molecular weight of 375.39 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane is sourced from PubChem (CID 58098289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).