6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C60H41BN2 — CID 167381468

About 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 167381468) has the molecular formula C60H41BN2 and a molecular weight of 800.81 g/mol. Its IUPAC name is 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 167381468
• Molecular Formula: C60H41BN2
• Molecular Weight: 800.81 g/mol
• Exact Mass: 800.34
• IUPAC Name: 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: c1ccc(-c2cccc(N3c4cc(-c5ccccc5)cc5c4B(c4cccc(-c6ccccc6)c43)c3cccc(-c4ccccc4)c3N5c3ccccc3-c3ccccc3)c2)cc1
• InChI: InChI=1S/C60H41BN2/c1-6-21-42(22-7-1)47-31-18-32-49(39-47)62-56-40-48(43-23-8-2-9-24-43)41-57-58(56)61(53-36-19-34-51(59(53)62)45-27-12-4-13-28-45)54-37-20-35-52(46-29-14-5-15-30-46)60(54)63(57)55-38-17-16-33-50(55)44-25-10-3-11-26-44/h1-41H
• InChIKey: AJFFNRNXAAFVFZ-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.81
LogP ≤ 5	14.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 167381468) is 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is c1ccc(-c2cccc(N3c4cc(-c5ccccc5)cc5c4B(c4cccc(-c6ccccc6)c43)c3cccc(-c4ccccc4)c3N5c3ccccc3-c3ccccc3)c2)cc1.

What is the InChIKey of 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is AJFFNRNXAAFVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2/c1-6-21-42(22-7-1)47-31-18-32-49(39-47)62-56-40-48(43-23-8-2-9-24-43)41-57-58(56)61(53-36-19-34-51(59(53)62)45-27-12-4-13-28-45)54-37-20-35-52(46-29-14-5-15-30-46)60(54)63(57)55-38-17-16-33-50(55)44-25-10-3-11-26-44/h1-41H.

What are the key properties of 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 800.81 g/mol, XLogP of 14.10, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 167381468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).