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

C31H26BN — CID 58159947

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

7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene (PubChem CID 58159947) has the molecular formula C31H26BN and a molecular weight of 423.37 g/mol. Its IUPAC name is 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene.

Molecular Properties

• Compound Name: 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
• PubChem CID: 58159947
• Molecular Formula: C31H26BN
• Molecular Weight: 423.37 g/mol
• Exact Mass: 423.22
• IUPAC Name: 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
• SMILES: CC1=C(c2ccc3ccccc3c2)[B-](c2ccccc2)(c2ccc(C)cc2)[n+]2ccccc21
• InChI: InChI=1S/C31H26BN/c1-23-15-19-29(20-16-23)32(28-12-4-3-5-13-28)31(24(2)30-14-8-9-21-33(30)32)27-18-17-25-10-6-7-11-26(25)22-27/h3-22H,1-2H3
• InChIKey: CQBYXGPEJZEZGH-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 3.88 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.37
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?

The IUPAC name of 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene (CID 58159947) is 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene.

What is the SMILES notation for 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?

The canonical SMILES for 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene is CC1=C(c2ccc3ccccc3c2)[B-](c2ccccc2)(c2ccc(C)cc2)[n+]2ccccc21.

What is the InChIKey of 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?

The InChIKey is CQBYXGPEJZEZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BN/c1-23-15-19-29(20-16-23)32(28-12-4-3-5-13-28)31(24(2)30-14-8-9-21-33(30)32)27-18-17-25-10-6-7-11-26(25)22-27/h3-22H,1-2H3.

What are the key properties of 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene?

7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene has a molecular weight of 423.37 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-9-(4-methylphenyl)-8-naphthalen-2-yl-9-phenyl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene is sourced from PubChem (CID 58159947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).