4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

C42H29B2N — CID 169068729

About 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene

4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (PubChem CID 169068729) has the molecular formula C42H29B2N and a molecular weight of 569.33 g/mol. Its IUPAC name is 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

Molecular Properties

• Compound Name: 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• PubChem CID: 169068729
• Molecular Formula: C42H29B2N
• Molecular Weight: 569.33 g/mol
• Exact Mass: 569.25
• IUPAC Name: 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
• SMILES: c1ccc(B2c3ccc(-c4ccccc4)cc3N3c4ccccc4B(c4ccc(-c5ccccc5)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C42H29B2N/c1-4-13-30(14-5-1)32-23-26-35(27-24-32)44-36-19-10-11-22-40(36)45-41-29-33(31-15-6-2-7-16-31)25-28-37(41)43(34-17-8-3-9-18-34)38-20-12-21-39(44)42(38)45/h1-29H
• InChIKey: LVJSIYARXJTQLD-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.33
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The IUPAC name of 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene (CID 169068729) is 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene.

What is the SMILES notation for 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The canonical SMILES for 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is c1ccc(B2c3ccc(-c4ccccc4)cc3N3c4ccccc4B(c4ccc(-c5ccccc5)cc4)c4cccc2c43)cc1.

What is the InChIKey of 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

The InChIKey is LVJSIYARXJTQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29B2N/c1-4-13-30(14-5-1)32-23-26-35(27-24-32)44-36-19-10-11-22-40(36)45-41-29-33(31-15-6-2-7-16-31)25-28-37(41)43(34-17-8-3-9-18-34)38-20-12-21-39(44)42(38)45/h1-29H.

What are the key properties of 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene?

4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene has a molecular weight of 569.33 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene is sourced from PubChem (CID 169068729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).