2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

C33H29BO — CID 58160038

About 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene

2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (PubChem CID 58160038) has the molecular formula C33H29BO and a molecular weight of 452.41 g/mol. Its IUPAC name is 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

Molecular Properties

• Compound Name: 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
• PubChem CID: 58160038
• Molecular Formula: C33H29BO
• Molecular Weight: 452.41 g/mol
• Exact Mass: 452.23
• IUPAC Name: 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene
• SMILES: CC1=C(c2ccc3ccccc3c2)[B-](c2ccccc2)(c2ccc(C)cc2)[O+](C)c2ccccc21
• InChI: InChI=1S/C33H29BO/c1-24-17-21-30(22-18-24)34(29-13-5-4-6-14-29)33(25(2)31-15-9-10-16-32(31)35(34)3)28-20-19-26-11-7-8-12-27(26)23-28/h4-23H,1-3H3
• InChIKey: ICTQYKTVJLRMPX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 2.70 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.41
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The IUPAC name of 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene (CID 58160038) is 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene.

What is the SMILES notation for 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The canonical SMILES for 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is CC1=C(c2ccc3ccccc3c2)[B-](c2ccccc2)(c2ccc(C)cc2)[O+](C)c2ccccc21.

What is the InChIKey of 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

The InChIKey is ICTQYKTVJLRMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29BO/c1-24-17-21-30(22-18-24)34(29-13-5-4-6-14-29)33(25(2)31-15-9-10-16-32(31)35(34)3)28-20-19-26-11-7-8-12-27(26)23-28/h4-23H,1-3H3.

What are the key properties of 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene?

2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene has a molecular weight of 452.41 g/mol, XLogP of 7.29, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dimethyl-3-(4-methylphenyl)-4-naphthalen-2-yl-3-phenyl-2-oxonia-3-boranuidabicyclo[4.4.0]deca-1(10),4,6,8-tetraene is sourced from PubChem (CID 58160038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).