8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

C48H31BN2 — CID 171740535

About 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene

8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (PubChem CID 171740535) has the molecular formula C48H31BN2 and a molecular weight of 646.60 g/mol. Its IUPAC name is 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• PubChem CID: 171740535
• Molecular Formula: C48H31BN2
• Molecular Weight: 646.60 g/mol
• Exact Mass: 646.26
• IUPAC Name: 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C48H31BN2/c1-2-13-34(14-3-1)50-44-21-10-8-19-42(44)49-43-20-9-11-22-45(43)51(47-24-12-23-46(50)48(47)49)35-28-25-32(26-29-35)33-27-30-40-38-17-5-4-15-36(38)37-16-6-7-18-39(37)41(40)31-33/h1-31H
• InChIKey: LBMGVTIPLXMJPB-UHFFFAOYSA-N
• XLogP: 10.90
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.60
LogP ≤ 5	10.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene (CID 171740535) is 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4cccc2c43)cc1.

What is the InChIKey of 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

The InChIKey is LBMGVTIPLXMJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2/c1-2-13-34(14-3-1)50-44-21-10-8-19-42(44)49-43-20-9-11-22-45(43)51(47-24-12-23-46(50)48(47)49)35-28-25-32(26-29-35)33-27-30-40-38-17-5-4-15-36(38)37-16-6-7-18-39(37)41(40)31-33/h1-31H.

What are the key properties of 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene?

8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene has a molecular weight of 646.60 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8-phenyl-14-(4-triphenylen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 171740535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).