3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene

C56H33BN2O — CID 171751447

About 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene

3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene (PubChem CID 171751447) has the molecular formula C56H33BN2O and a molecular weight of 764.73 g/mol. Its IUPAC name is 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene.

Molecular Properties

• Compound Name: 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
• PubChem CID: 171751447
• Molecular Formula: C56H33BN2O
• Molecular Weight: 764.73 g/mol
• Exact Mass: 764.29
• IUPAC Name: 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])B1c3oc4ccccc4c3N(c3cccc4c5ccccc5c5ccccc5c34)c3cccc(c31)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)57-54-50(58)28-14-29-51(54)59(55-45-23-9-12-30-52(45)60-56(55)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/i10D,11D,25D,26D
• InChIKey: LWJBNCJHAHRTDZ-LPNSEOIJSA-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	764.73
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 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

The IUPAC name of 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene (CID 171751447) is 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene.

What is the SMILES notation for 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

The canonical SMILES for 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene is [2H]c1c([2H])c([2H])c2c(c1[2H])B1c3oc4ccccc4c3N(c3cccc4c5ccccc5c5ccccc5c34)c3cccc(c31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

The InChIKey is LWJBNCJHAHRTDZ-LPNSEOIJSA-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)57-54-50(58)28-14-29-51(54)59(55-45-23-9-12-30-52(45)60-56(55)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/i10D,11D,25D,26D.

What are the key properties of 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene?

3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene has a molecular weight of 764.73 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 3,4,5,6-tetradeuterio-14-triphenylen-1-yl-8-triphenylen-2-yl-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9(24),10,12,15(23),16,18,20-decaene is sourced from PubChem (CID 171751447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).