4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C94H61BN2 — CID 166011824

About 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 166011824) has the molecular formula C94H61BN2 and a molecular weight of 1229.35 g/mol. Its IUPAC name is 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 166011824
• Molecular Formula: C94H61BN2
• Molecular Weight: 1229.35 g/mol
• Exact Mass: 1228.49
• IUPAC Name: 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc3ccccc3c2)c(-c2ccc(N3c4ccc(-c5ccccc5-c5ccc6ccccc6c5)cc4B4c5cc(-c6ccccc6-c6ccc7ccccc7c6)ccc5N(c5ccc(-c6ccccc6-c6ccc7ccccc7c6)cc5)c5cccc3c54)cc2)c1
• InChI: InChI=1S/C94H61BN2/c1-5-22-68-56-72(40-36-62(68)18-1)82-28-11-9-26-80(82)66-44-50-78(51-45-66)96-90-54-48-76(86-32-15-13-30-84(86)74-42-38-64-20-3-7-24-70(64)58-74)60-88(90)95-89-61-77(87-33-16-14-31-85(87)75-43-39-65-21-4-8-25-71(65)59-75)49-55-91(89)97(93-35-17-34-92(96)94(93)95)79-52-46-67(47-53-79)81-27-10-12-29-83(81)73-41-37-63-19-2-6-23-69(63)57-73/h1-61H
• InChIKey: TYKQXWOEUQOABI-UHFFFAOYSA-N
• XLogP: 23.72
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1229.35
LogP ≤ 5	23.72
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 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 166011824) is 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is c1ccc(-c2ccc3ccccc3c2)c(-c2ccc(N3c4ccc(-c5ccccc5-c5ccc6ccccc6c5)cc4B4c5cc(-c6ccccc6-c6ccc7ccccc7c6)ccc5N(c5ccc(-c6ccccc6-c6ccc7ccccc7c6)cc5)c5cccc3c54)cc2)c1.

What is the InChIKey of 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is TYKQXWOEUQOABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H61BN2/c1-5-22-68-56-72(40-36-62(68)18-1)82-28-11-9-26-80(82)66-44-50-78(51-45-66)96-90-54-48-76(86-32-15-13-30-84(86)74-42-38-64-20-3-7-24-70(64)58-74)60-88(90)95-89-61-77(87-33-16-14-31-85(87)75-43-39-65-21-4-8-25-71(65)59-75)49-55-91(89)97(93-35-17-34-92(96)94(93)95)79-52-46-67(47-53-79)81-27-10-12-29-83(81)73-41-37-63-19-2-6-23-69(63)57-73/h1-61H.

What are the key properties of 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1229.35 g/mol, XLogP of 23.72, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(2-naphthalen-2-ylphenyl)-8,14-bis[4-(2-naphthalen-2-ylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 166011824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).