8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C46H31BN4 — CID 159493824

About 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 159493824) has the molecular formula C46H31BN4 and a molecular weight of 650.59 g/mol. Its IUPAC name is 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 159493824
• Molecular Formula: C46H31BN4
• Molecular Weight: 650.59 g/mol
• Exact Mass: 650.26
• IUPAC Name: 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(-c2ccnc(-c3ccccc3N3c4ccccc4B4c5ccccc5N(c5ccccc5-c5ccccn5)c5cccc3c54)c2)cc1
• InChI: InChI=1S/C46H31BN4/c1-2-15-32(16-3-1)33-28-30-49-39(31-33)35-18-5-9-23-41(35)51-43-25-11-7-20-37(43)47-36-19-6-10-24-42(36)50(44-26-14-27-45(51)46(44)47)40-22-8-4-17-34(40)38-21-12-13-29-48-38/h1-31H
• InChIKey: UFWOIBCOWWICFJ-UHFFFAOYSA-N
• XLogP: 9.56
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.59
LogP ≤ 5	9.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 159493824) is 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(-c2ccnc(-c3ccccc3N3c4ccccc4B4c5ccccc5N(c5ccccc5-c5ccccn5)c5cccc3c54)c2)cc1.

What is the InChIKey of 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is UFWOIBCOWWICFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31BN4/c1-2-15-32(16-3-1)33-28-30-49-39(31-33)35-18-5-9-23-41(35)51-43-25-11-7-20-37(43)47-36-19-6-10-24-42(36)50(44-26-14-27-45(51)46(44)47)40-22-8-4-17-34(40)38-21-12-13-29-48-38/h1-31H.

What are the key properties of 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 650.59 g/mol, XLogP of 9.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-(4-phenyl-2-pyridinyl)phenyl]-14-(2-pyridin-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 159493824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).