7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene

C26H20BNS3 — CID 58160060

IUPAC7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESCc1ccc(C2=C(c3cccs3)[B-](c3cccs3)(c3cccs3)[n+]3ccccc32)cc1
InChIInChI=1S/C26H20BNS3/c1-19-11-13-20(14-12-19)25-21-7-2-3-15-28(21)27(23-9-5-17-30-23,24-10-6-18-31-24)26(25)22-8-4-16-29-22/h2-18H,1H3
InChIKeyJOMDDZWQLPAANW-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.59
Rot. Bonds4

About 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene

7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene (PubChem CID 58160060) has the molecular formula C26H20BNS3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene.

Molecular Properties

Compound Name7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
PubChem CID58160060
Molecular FormulaC26H20BNS3
Molecular Weight453.47 g/mol
Exact Mass453.09
IUPAC Name7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
SMILESCc1ccc(C2=C(c3cccs3)[B-](c3cccs3)(c3cccs3)[n+]3ccccc32)cc1
InChIInChI=1S/C26H20BNS3/c1-19-11-13-20(14-12-19)25-21-7-2-3-15-28(21)27(23-9-5-17-30-23,24-10-6-18-31-24)26(25)22-8-4-16-29-22/h2-18H,1H3
InChIKeyJOMDDZWQLPAANW-UHFFFAOYSA-N
XLogP5.59
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The IUPAC name of 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene (CID 58160060) is 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene.
What is the SMILES notation for 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The canonical SMILES for 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene is Cc1ccc(C2=C(c3cccs3)[B-](c3cccs3)(c3cccs3)[n+]3ccccc32)cc1.
What is the InChIKey of 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
The InChIKey is JOMDDZWQLPAANW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BNS3/c1-19-11-13-20(14-12-19)25-21-7-2-3-15-28(21)27(23-9-5-17-30-23,24-10-6-18-31-24)26(25)22-8-4-16-29-22/h2-18H,1H3.
What are the key properties of 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?
7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene has a molecular weight of 453.47 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene is sourced from PubChem (CID 58160060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).