16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene

C33H21BN2 — CID 170689819

About 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene

16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene (PubChem CID 170689819) has the molecular formula C33H21BN2 and a molecular weight of 456.36 g/mol. Its IUPAC name is 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene.

Molecular Properties

• Compound Name: 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
• PubChem CID: 170689819
• Molecular Formula: C33H21BN2
• Molecular Weight: 456.36 g/mol
• Exact Mass: 456.18
• IUPAC Name: 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
• SMILES: Cc1c(-c2ccccc2)c2cccc3c2n1B1c2c-3cccc2-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C33H21BN2/c1-20-30(21-10-3-2-4-11-21)26-16-7-14-25-23-13-9-19-29-31(23)34(36(20)32(25)26)27-17-8-15-24-22-12-5-6-18-28(22)35(29)33(24)27/h2-19H,1H3
• InChIKey: GKZQGBWYIWDBCZ-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.36
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene?

The IUPAC name of 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene (CID 170689819) is 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene.

What is the SMILES notation for 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene?

The canonical SMILES for 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene is Cc1c(-c2ccccc2)c2cccc3c2n1B1c2c-3cccc2-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene?

The InChIKey is GKZQGBWYIWDBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H21BN2/c1-20-30(21-10-3-2-4-11-21)26-16-7-14-25-23-13-9-19-29-31(23)34(36(20)32(25)26)27-17-8-15-24-22-12-5-6-18-28(22)35(29)33(24)27/h2-19H,1H3.

What are the key properties of 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene?

16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene has a molecular weight of 456.36 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene is sourced from PubChem (CID 170689819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).