1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene

C18H20BNS3 — CID 58159955

IUPAC1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene
SMILESCC1=C(c2cccs2)[B-](c2cccs2)(c2cccs2)[N+](C)(C)C1
InChIInChI=1S/C18H20BNS3/c1-14-13-20(2,3)19(16-8-5-11-22-16,17-9-6-12-23-17)18(14)15-7-4-10-21-15/h4-12H,13H2,1-3H3
InChIKeyIZTMRHPVUIRPED-UHFFFAOYSA-N
MW357.38 g/mol
LogP4.03
Rot. Bonds3

About 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene

1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene (PubChem CID 58159955) has the molecular formula C18H20BNS3 and a molecular weight of 357.38 g/mol. Its IUPAC name is 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene.

Molecular Properties

Compound Name1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene
PubChem CID58159955
Molecular FormulaC18H20BNS3
Molecular Weight357.38 g/mol
Exact Mass357.09
IUPAC Name1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene
SMILESCC1=C(c2cccs2)[B-](c2cccs2)(c2cccs2)[N+](C)(C)C1
InChIInChI=1S/C18H20BNS3/c1-14-13-20(2,3)19(16-8-5-11-22-16,17-9-6-12-23-17)18(14)15-7-4-10-21-15/h4-12H,13H2,1-3H3
InChIKeyIZTMRHPVUIRPED-UHFFFAOYSA-N
XLogP4.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.38
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene with MolForge

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Related Compounds

2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene
CID 58160102
2-(2,6-dimethylphenyl)thiophene
CID 58838883
2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene
CID 58159738
7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
CID 58160060
2-methylthiophene
CID 143626612
ethane;2-(3-methylphenyl)thiophene
CID 143181554
2-methyl-5-thiophen-2-ylthiophene;propane
CID 142257628
2-methylthiophene;hydroiodide
CID 173425781
CID 67822914
CID 67822914
ethane;2-methylthiophene
CID 90990568
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
1-[2,6-di(propan-2-yl)phenyl]-2,5-dithiophen-2-ylpyrrole
CID 102441175

Frequently Asked Questions

What is the IUPAC name of 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene?
The IUPAC name of 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene (CID 58159955) is 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene.
What is the SMILES notation for 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene?
The canonical SMILES for 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene is CC1=C(c2cccs2)[B-](c2cccs2)(c2cccs2)[N+](C)(C)C1.
What is the InChIKey of 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene?
The InChIKey is IZTMRHPVUIRPED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BNS3/c1-14-13-20(2,3)19(16-8-5-11-22-16,17-9-6-12-23-17)18(14)15-7-4-10-21-15/h4-12H,13H2,1-3H3.
What are the key properties of 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene?
1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene has a molecular weight of 357.38 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene is sourced from PubChem (CID 58159955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).