4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

C36H32B2N2O4 — CID 139056881

About 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium

4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (PubChem CID 139056881) has the molecular formula C36H32B2N2O4 and a molecular weight of 578.29 g/mol. Its IUPAC name is 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.

Molecular Properties

• Compound Name: 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
• PubChem CID: 139056881
• Molecular Formula: C36H32B2N2O4
• Molecular Weight: 578.29 g/mol
• Exact Mass: 578.25
• IUPAC Name: 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium
• SMILES: Cc1cc[n+]([B-]2(c3ccccc3)Oc3ccccc3O2)cc1.Cc1cc[n+]([B-]2(c3ccccc3)Oc3ccccc3O2)cc1
• InChI: InChI=1S/2C18H16BNO2/c2*1-15-11-13-20(14-12-15)19(16-7-3-2-4-8-16)21-17-9-5-6-10-18(17)22-19/h2*2-14H,1H3
• InChIKey: SNKKYPXRKRENLN-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.29
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

The IUPAC name of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium (CID 139056881) is 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium.

What is the SMILES notation for 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

The canonical SMILES for 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is Cc1cc[n+]([B-]2(c3ccccc3)Oc3ccccc3O2)cc1.Cc1cc[n+]([B-]2(c3ccccc3)Oc3ccccc3O2)cc1.

What is the InChIKey of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

The InChIKey is SNKKYPXRKRENLN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H16BNO2/c2*1-15-11-13-20(14-12-15)19(16-7-3-2-4-8-16)21-17-9-5-6-10-18(17)22-19/h2*2-14H,1H3.

What are the key properties of 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium?

4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium has a molecular weight of 578.29 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-1-(8-phenyl-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl)pyridin-1-ium is sourced from PubChem (CID 139056881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).