2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane

C35H59BO2S2 — CID 11146328

IUPAC2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane
SMILESCCCCCCCCCCCCc1cc(-c2sccc2CCCCCCCCCCCC)sc1B1OCCCO1
InChIInChI=1S/C35H59BO2S2/c1-3-5-7-9-11-13-15-17-19-21-24-31-26-29-39-34(31)33-30-32(35(40-33)36-37-27-23-28-38-36)25-22-20-18-16-14-12-10-8-6-4-2/h26,29-30H,3-25,27-28H2,1-2H3
InChIKeySDWAORLSWCWUMM-UHFFFAOYSA-N
MW586.80 g/mol
LogP11.54
Rot. Bonds24

About 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane

2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane (PubChem CID 11146328) has the molecular formula C35H59BO2S2 and a molecular weight of 586.80 g/mol. Its IUPAC name is 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane.

Molecular Properties

Compound Name2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane
PubChem CID11146328
Molecular FormulaC35H59BO2S2
Molecular Weight586.80 g/mol
Exact Mass586.40
IUPAC Name2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane
SMILESCCCCCCCCCCCCc1cc(-c2sccc2CCCCCCCCCCCC)sc1B1OCCCO1
InChIInChI=1S/C35H59BO2S2/c1-3-5-7-9-11-13-15-17-19-21-24-31-26-29-39-34(31)33-30-32(35(40-33)36-37-27-23-28-38-36)25-22-20-18-16-14-12-10-8-6-4-2/h26,29-30H,3-25,27-28H2,1-2H3
InChIKeySDWAORLSWCWUMM-UHFFFAOYSA-N
XLogP11.54
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.80
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-octyl-2,5-bis(3-octylthiophen-2-yl)thiophene
CID 101041638
2,5-bis(3-hexylthiophen-2-yl)thiophene
CID 14916420
3-octadecyl-5-[3-octadecyl-5-[5-[4-octadecyl-5-[4-octadecyl-5-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-2-[5-[5-[3-octadecyl-5-(3-octadecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 100961610
2-(3-hexylthiophen-2-yl)-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophene
CID 71381559
3-pentyl-2-(3-pentylthiophen-2-yl)thiophene
CID 86066815
3-hexyl-2-[4-hexyl-5-(4-hexylthiophen-2-yl)thiophen-2-yl]-5-(3-hexylthiophen-2-yl)thiophene
CID 10818171
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene;hydrofluoride
CID 157282675
3-octyl-2-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-[4-octyl-5-(4-octylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-octylthiophen-2-yl)thiophene
CID 102479833
3-dodecyl-2-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-[4-dodecyl-5-(4-dodecylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-5-(3-dodecylthiophen-2-yl)thiophene
CID 135005734
4-[3-hexyl-5-[3-hexyl-5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]aniline
CID 142697064
2,3-bis(5-chloro-4-hexylthiophen-2-yl)-5-(3-hexylthiophen-2-yl)thiophene
CID 132551013
5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-2-[5-[5-[5-[3,5-bis[4-hexyl-5-[5-[5-(3-hexylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]phenyl]-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-3-hexylthiophene
CID 58159360

Frequently Asked Questions

What is the IUPAC name of 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane?
The IUPAC name of 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane (CID 11146328) is 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane.
What is the SMILES notation for 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane?
The canonical SMILES for 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane is CCCCCCCCCCCCc1cc(-c2sccc2CCCCCCCCCCCC)sc1B1OCCCO1.
What is the InChIKey of 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane?
The InChIKey is SDWAORLSWCWUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59BO2S2/c1-3-5-7-9-11-13-15-17-19-21-24-31-26-29-39-34(31)33-30-32(35(40-33)36-37-27-23-28-38-36)25-22-20-18-16-14-12-10-8-6-4-2/h26,29-30H,3-25,27-28H2,1-2H3.
What are the key properties of 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane?
2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane has a molecular weight of 586.80 g/mol, XLogP of 11.54, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-dodecyl-5-(3-dodecylthiophen-2-yl)thiophen-2-yl]-1,3,2-dioxaborinane is sourced from PubChem (CID 11146328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).