7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine

C43H34BN — CID 174113233

About 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine

7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine (PubChem CID 174113233) has the molecular formula C43H34BN and a molecular weight of 575.56 g/mol. Its IUPAC name is 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

• Compound Name: 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine
• PubChem CID: 174113233
• Molecular Formula: C43H34BN
• Molecular Weight: 575.56 g/mol
• Exact Mass: 575.28
• IUPAC Name: 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine
• SMILES: Cc1ccccc1B1c2c(cc(-c3ccccc3)c(-c3cc4ccccc4cc3C)c2C)-c2ccccc2N1c1ccccc1
• InChI: InChI=1S/C43H34BN/c1-29-16-10-14-24-40(29)44-43-31(3)42(37-27-34-20-12-11-19-33(34)26-30(37)2)38(32-17-6-4-7-18-32)28-39(43)36-23-13-15-25-41(36)45(44)35-21-8-5-9-22-35/h4-28H,1-3H3
• InChIKey: ZVVHRLIBIRWIRY-UHFFFAOYSA-N
• XLogP: 10.02
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.56
LogP ≤ 5	10.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine?

The IUPAC name of 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine (CID 174113233) is 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine.

What is the SMILES notation for 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine?

The canonical SMILES for 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine is Cc1ccccc1B1c2c(cc(-c3ccccc3)c(-c3cc4ccccc4cc3C)c2C)-c2ccccc2N1c1ccccc1.

What is the InChIKey of 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine?

The InChIKey is ZVVHRLIBIRWIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34BN/c1-29-16-10-14-24-40(29)44-43-31(3)42(37-27-34-20-12-11-19-33(34)26-30(37)2)38(32-17-6-4-7-18-32)28-39(43)36-23-13-15-25-41(36)45(44)35-21-8-5-9-22-35/h4-28H,1-3H3.

What are the key properties of 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine?

7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine has a molecular weight of 575.56 g/mol, XLogP of 10.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 174113233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).