18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene

C31H26BN4+ — CID 166589311

About 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene

18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene (PubChem CID 166589311) has the molecular formula C31H26BN4+ and a molecular weight of 465.39 g/mol. Its IUPAC name is 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene.

Molecular Properties

• Compound Name: 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene
• PubChem CID: 166589311
• Molecular Formula: C31H26BN4+
• Molecular Weight: 465.39 g/mol
• Exact Mass: 465.22
• IUPAC Name: 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene
• SMILES: Cc1cccc2c1N(c1cccc[n+]1C)B1N(c3ccccc3)c3ccccc3-c3ccccc3N12
• InChI: InChI=1S/C31H26BN4/c1-23-13-12-20-29-31(23)36(30-21-10-11-22-33(30)2)32-34(24-14-4-3-5-15-24)27-18-8-6-16-25(27)26-17-7-9-19-28(26)35(29)32/h3-22H,1-2H3/q+1
• InChIKey: PMELSJVUELQWHN-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 13.60 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.39
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene?

The IUPAC name of 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene (CID 166589311) is 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene.

What is the SMILES notation for 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene?

The canonical SMILES for 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene is Cc1cccc2c1N(c1cccc[n+]1C)B1N(c3ccccc3)c3ccccc3-c3ccccc3N12.

What is the InChIKey of 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene?

The InChIKey is PMELSJVUELQWHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26BN4/c1-23-13-12-20-29-31(23)36(30-21-10-11-22-33(30)2)32-34(24-14-4-3-5-15-24)27-18-8-6-16-25(27)26-17-7-9-19-28(26)35(29)32/h3-22H,1-2H3/q+1.

What are the key properties of 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene?

18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene has a molecular weight of 465.39 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene is sourced from PubChem (CID 166589311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).