4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

C58H37BN2O — CID 171751365

About 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene

4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (PubChem CID 171751365) has the molecular formula C58H37BN2O and a molecular weight of 788.76 g/mol. Its IUPAC name is 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

Molecular Properties

• Compound Name: 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• PubChem CID: 171751365
• Molecular Formula: C58H37BN2O
• Molecular Weight: 788.76 g/mol
• Exact Mass: 788.30
• IUPAC Name: 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene
• SMILES: Cc1ccc2c(c1)B1c3c(cccc3N(c3cccc4c5ccccc5c5ccccc5c34)c3oc4ccc(C)cc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C58H37BN2O/c1-34-26-30-54-48(31-34)56-58(62-54)61(51-22-11-21-46-42-17-7-5-16-40(42)41-18-9-10-20-45(41)55(46)51)53-24-12-23-52-57(53)59(56)49-32-35(2)25-29-50(49)60(52)36-27-28-44-39-15-4-3-13-37(39)38-14-6-8-19-43(38)47(44)33-36/h3-33H,1-2H3
• InChIKey: WAIBHJAJNORKMG-UHFFFAOYSA-N
• XLogP: 14.05
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.76
LogP ≤ 5	14.05
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 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The IUPAC name of 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene (CID 171751365) is 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene.

What is the SMILES notation for 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The canonical SMILES for 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is Cc1ccc2c(c1)B1c3c(cccc3N(c3cccc4c5ccccc5c5ccccc5c34)c3oc4ccc(C)cc4c31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

The InChIKey is WAIBHJAJNORKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37BN2O/c1-34-26-30-54-48(31-34)56-58(62-54)61(51-22-11-21-46-42-17-7-5-16-40(42)41-18-9-10-20-45(41)55(46)51)53-24-12-23-52-57(53)59(56)49-32-35(2)25-29-50(49)60(52)36-27-28-44-39-15-4-3-13-37(39)38-14-6-8-19-43(38)47(44)33-36/h3-33H,1-2H3.

What are the key properties of 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene?

4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene has a molecular weight of 788.76 g/mol, XLogP of 14.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,20-dimethyl-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(7),3,5,9(24),10,12,15(23),17(22),18,20-decaene is sourced from PubChem (CID 171751365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).