11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene

C33H27BN2O — CID 168753996

About 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene

11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene (PubChem CID 168753996) has the molecular formula C33H27BN2O and a molecular weight of 478.40 g/mol. Its IUPAC name is 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene.

Molecular Properties

• Compound Name: 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene
• PubChem CID: 168753996
• Molecular Formula: C33H27BN2O
• Molecular Weight: 478.40 g/mol
• Exact Mass: 478.22
• IUPAC Name: 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene
• SMILES: Cc1cc2c3c(c1)N(c1ccccc1)c1oc4c(c1B3c1ccccc1N2c1ccccc1)CCCC4
• InChI: InChI=1S/C33H27BN2O/c1-22-20-28-32-29(21-22)36(24-14-6-3-7-15-24)33-31(25-16-8-11-19-30(25)37-33)34(32)26-17-9-10-18-27(26)35(28)23-12-4-2-5-13-23/h2-7,9-10,12-15,17-18,20-21H,8,11,16,19H2,1H3
• InChIKey: CKECPNJKFSUISE-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.40
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

The IUPAC name of 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene (CID 168753996) is 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene.

What is the SMILES notation for 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

The canonical SMILES for 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene is Cc1cc2c3c(c1)N(c1ccccc1)c1oc4c(c1B3c1ccccc1N2c1ccccc1)CCCC4.

What is the InChIKey of 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

The InChIKey is CKECPNJKFSUISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27BN2O/c1-22-20-28-32-29(21-22)36(24-14-6-3-7-15-24)33-31(25-16-8-11-19-30(25)37-33)34(32)26-17-9-10-18-27(26)35(28)23-12-4-2-5-13-23/h2-7,9-10,12-15,17-18,20-21H,8,11,16,19H2,1H3.

What are the key properties of 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene?

11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene has a molecular weight of 478.40 g/mol, XLogP of 6.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-methyl-8,14-diphenyl-16-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.017,22]tetracosa-2,4,6,9(24),10,12,15(23),17(22)-octaene is sourced from PubChem (CID 168753996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).