8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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

C48H41BN2 — CID 158622471

About 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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

8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 158622471) has the molecular formula C48H41BN2 and a molecular weight of 656.68 g/mol. Its IUPAC name is 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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: 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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: 158622471
• Molecular Formula: C48H41BN2
• Molecular Weight: 656.68 g/mol
• Exact Mass: 656.34
• IUPAC Name: 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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: CC(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccc(-c3ccc(C(C)C)cc3)cc2N4c2ccccc2)cc1
• InChI: InChI=1S/C48H41BN2/c1-32(2)34-18-22-36(23-19-34)38-26-28-42-46(30-38)50(40-12-7-5-8-13-40)44-16-11-17-45-48(44)49(42)43-29-27-39(37-24-20-35(21-25-37)33(3)4)31-47(43)51(45)41-14-9-6-10-15-41/h5-33H,1-4H3
• InChIKey: KXHIBZQPTGLEIB-UHFFFAOYSA-N
• XLogP: 11.35
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	11.35
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 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 158622471) is 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 CC(C)c1ccc(-c2ccc3c(c2)N(c2ccccc2)c2cccc4c2B3c2ccc(-c3ccc(C(C)C)cc3)cc2N4c2ccccc2)cc1.

What is the InChIKey of 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 KXHIBZQPTGLEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H41BN2/c1-32(2)34-18-22-36(23-19-34)38-26-28-42-46(30-38)50(40-12-7-5-8-13-40)44-16-11-17-45-48(44)49(42)43-29-27-39(37-24-20-35(21-25-37)33(3)4)31-47(43)51(45)41-14-9-6-10-15-41/h5-33H,1-4H3.

What are the key properties of 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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?

8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 656.68 g/mol, XLogP of 11.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-5,17-bis(4-propan-2-ylphenyl)-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 158622471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).