2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene

C24H24BPS3 — CID 58160102

IUPAC2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene
SMILESCc1ccc(C2=C(c3cccs3)[B-](c3cccs3)(c3cccs3)[P+](C)(C)C2)cc1
InChIInChI=1S/C24H24BPS3/c1-18-10-12-19(13-11-18)20-17-26(2,3)25(22-8-5-15-28-22,23-9-6-16-29-23)24(20)21-7-4-14-27-21/h4-16H,17H2,1-3H3
InChIKeyREXTUUQQLSZWHE-UHFFFAOYSA-N
MW450.44 g/mol
LogP6.68
Rot. Bonds4

About 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene

2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene (PubChem CID 58160102) has the molecular formula C24H24BPS3 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene.

Molecular Properties

Compound Name2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene
PubChem CID58160102
Molecular FormulaC24H24BPS3
Molecular Weight450.44 g/mol
Exact Mass450.09
IUPAC Name2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene
SMILESCc1ccc(C2=C(c3cccs3)[B-](c3cccs3)(c3cccs3)[P+](C)(C)C2)cc1
InChIInChI=1S/C24H24BPS3/c1-18-10-12-19(13-11-18)20-17-26(2,3)25(22-8-5-15-28-22,23-9-6-16-29-23)24(20)21-7-4-14-27-21/h4-16H,17H2,1-3H3
InChIKeyREXTUUQQLSZWHE-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.44
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene
CID 58159955
2-methyl-5-thiophen-2-ylpyrimidine
CID 54054310
5-(4-methylphenyl)-3-thiophen-2-yl-4,5-dihydro-1,2-oxazole
CID 159019718
2-(4-prop-1-en-2-ylphenyl)-5-thiophen-2-ylthiophene
CID 139982091
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
ethane;2-(3-methylphenyl)thiophene
CID 143181554
2-(2,4-dimethylphenyl)thiophene
CID 12781163
3-(4-methylphenyl)-2-thiophen-2-yl-1H-inden-1-ol
CID 102516179
(2-methyl-5-thiophen-2-ylphenyl)hydrazine
CID 54385611
5-(4-chlorophenyl)-1-methyl-3-thiophen-2-ylpyrazole
CID 57160963

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene?
The IUPAC name of 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene (CID 58160102) is 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene.
What is the SMILES notation for 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene?
The canonical SMILES for 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene is Cc1ccc(C2=C(c3cccs3)[B-](c3cccs3)(c3cccs3)[P+](C)(C)C2)cc1.
What is the InChIKey of 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene?
The InChIKey is REXTUUQQLSZWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BPS3/c1-18-10-12-19(13-11-18)20-17-26(2,3)25(22-8-5-15-28-22,23-9-6-16-29-23)24(20)21-7-4-14-27-21/h4-16H,17H2,1-3H3.
What are the key properties of 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene?
2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene has a molecular weight of 450.44 g/mol, XLogP of 6.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene is sourced from PubChem (CID 58160102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).