14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene

C56H33BN2O — CID 171751357

About 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene

14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene (PubChem CID 171751357) has the molecular formula C56H33BN2O and a molecular weight of 760.71 g/mol. Its IUPAC name is 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene.

Molecular Properties

• Compound Name: 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene
• PubChem CID: 171751357
• Molecular Formula: C56H33BN2O
• Molecular Weight: 760.71 g/mol
• Exact Mass: 760.27
• IUPAC Name: 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene
• SMILES: c1ccc2c(c1)B1c3c(cccc3N(c3cccc4c5ccccc5c5ccccc5c34)c3oc4ccccc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C56H33BN2O/c1-2-17-37-35(15-1)36-16-4-6-21-41(36)46-33-34(31-32-42(37)46)58-48-26-11-10-25-47(48)57-54-45-23-9-12-30-52(45)60-56(54)59(51-29-14-28-50(58)55(51)57)49-27-13-24-44-40-19-5-3-18-38(40)39-20-7-8-22-43(39)53(44)49/h1-33H
• InChIKey: XEWHMTYYFWUUNT-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	760.71
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene?

The IUPAC name of 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene (CID 171751357) is 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene.

What is the SMILES notation for 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene?

The canonical SMILES for 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene is c1ccc2c(c1)B1c3c(cccc3N(c3cccc4c5ccccc5c5ccccc5c34)c3oc4ccccc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene?

The InChIKey is XEWHMTYYFWUUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33BN2O/c1-2-17-37-35(15-1)36-16-4-6-21-41(36)46-33-34(31-32-42(37)46)58-48-26-11-10-25-47(48)57-54-45-23-9-12-30-52(45)60-56(54)59(51-29-14-28-50(58)55(51)57)49-27-13-24-44-40-19-5-3-18-38(40)39-20-7-8-22-43(39)53(44)49/h1-33H.

What are the key properties of 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene?

14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene has a molecular weight of 760.71 g/mol, XLogP of 13.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14-triphenylen-1-yl-8-triphenylen-2-yl-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),17,19,21-decaene is sourced from PubChem (CID 171751357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).