4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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

C54H37BN2 — CID 167381364

About 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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

4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 167381364) has the molecular formula C54H37BN2 and a molecular weight of 724.72 g/mol. Its IUPAC name is 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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: 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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: 167381364
• Molecular Formula: C54H37BN2
• Molecular Weight: 724.72 g/mol
• Exact Mass: 724.30
• IUPAC Name: 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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(-c2ccc(N3c4ccccc4B4c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5N(c5ccccc5)c5cccc3c54)cc2)cc1
• InChI: InChI=1S/C54H37BN2/c1-6-19-38(20-7-1)39-33-35-44(36-34-39)56-48-30-17-16-29-46(48)55-47-37-45(40-21-8-2-9-22-40)51(41-23-10-3-11-24-41)52(42-25-12-4-13-26-42)54(47)57(43-27-14-5-15-28-43)50-32-18-31-49(56)53(50)55/h1-37H
• InChIKey: UCXHLOBBURFJMA-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.72
LogP ≤ 5	12.44
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 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 167381364) is 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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(-c2ccc(N3c4ccccc4B4c5cc(-c6ccccc6)c(-c6ccccc6)c(-c6ccccc6)c5N(c5ccccc5)c5cccc3c54)cc2)cc1.

What is the InChIKey of 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 UCXHLOBBURFJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN2/c1-6-19-38(20-7-1)39-33-35-44(36-34-39)56-48-30-17-16-29-46(48)55-47-37-45(40-21-8-2-9-22-40)51(41-23-10-3-11-24-41)52(42-25-12-4-13-26-42)54(47)57(43-27-14-5-15-28-43)50-32-18-31-49(56)53(50)55/h1-37H.

What are the key properties of 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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?

4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 724.72 g/mol, XLogP of 12.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 167381364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).