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

C44H76B2O4S2 — CID 102195181

IUPAC2-[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
SMILESCCCCCCCCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)sc1-c1sc(B2OC(C)(C)C(C)(C)O2)cc1CCCCCCCCCCCC
InChIInChI=1S/C44H76B2O4S2/c1-11-13-15-17-19-21-23-25-27-29-31-35-33-37(45-47-41(3,4)42(5,6)48-45)51-39(35)40-36(32-30-28-26-24-22-20-18-16-14-12-2)34-38(52-40)46-49-43(7,8)44(9,10)50-46/h33-34H,11-32H2,1-10H3
InChIKeyIXBOIZMPGAKLQG-UHFFFAOYSA-N
MW754.85 g/mol
LogP13.00
Rot. Bonds25

About 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

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 (PubChem CID 102195181) has the molecular formula C44H76B2O4S2 and a molecular weight of 754.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID102195181
Molecular FormulaC44H76B2O4S2
Molecular Weight754.85 g/mol
Exact Mass754.54
IUPAC Name2-[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
SMILESCCCCCCCCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)sc1-c1sc(B2OC(C)(C)C(C)(C)O2)cc1CCCCCCCCCCCC
InChIInChI=1S/C44H76B2O4S2/c1-11-13-15-17-19-21-23-25-27-29-31-35-33-37(45-47-41(3,4)42(5,6)48-45)51-39(35)40-36(32-30-28-26-24-22-20-18-16-14-12-2)34-38(52-40)46-49-43(7,8)44(9,10)50-46/h33-34H,11-32H2,1-10H3
InChIKeyIXBOIZMPGAKLQG-UHFFFAOYSA-N
XLogP13.00
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.85
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

4,4,5,5-tetramethyl-2-[7-methyl-7-octyl-10-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-1,3,2-dioxaborolane
CID 90361915
4,4,5,5-tetramethyl-2-(4-pentylthiophen-2-yl)-1,3,2-dioxaborolane
CID 67952902
2-[10,21-dibutyl-3,3,14,14-tetramethyl-17-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,18-dithiahexacyclo[10.10.0.02,9.04,8.013,20.015,19]docosa-1(12),2(9),4(8),5,10,13(20),15(19),16,21-nonaen-6-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157374508
7-octyl-4,10-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 155887929
2-(3-hexyl-5,6,7,8-tetrahydronaphthalen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 11313863
4,4,5,5-tetramethyl-2-(2-methyl-5-octylphenyl)-1,3,2-dioxaborolane
CID 150064659
5-bromo-2-(5-bromo-3-octylthiophen-2-yl)-3-octylthiophene
CID 86180196
2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155733776
2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-4,5,5-trimethyl-4-methyl-1,3,2-dioxaborolane
CID 58098289
2-[4-[4-[4-[4-[4-[4-[2,5-dihexyl-4-(4-phenylphenyl)phenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]phenyl]-2,5-dihexylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169036257
4-ethyl-2-(3-hexylthiophen-2-yl)-4,5,5-trimethyl-1,3,2-dioxaborolane
CID 143982261
2-[2,5-didodecoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 69080329

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCCCCCc1cc(B2OC(C)(C)C(C)(C)O2)sc1-c1sc(B2OC(C)(C)C(C)(C)O2)cc1CCCCCCCCCCCC.
What is the InChIKey of 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?
The InChIKey is IXBOIZMPGAKLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H76B2O4S2/c1-11-13-15-17-19-21-23-25-27-29-31-35-33-37(45-47-41(3,4)42(5,6)48-45)51-39(35)40-36(32-30-28-26-24-22-20-18-16-14-12-2)34-38(52-40)46-49-43(7,8)44(9,10)50-46/h33-34H,11-32H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 754.85 g/mol, XLogP of 13.00, 25 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102195181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).