5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine

C54H38BGeN3 — CID 158035291

About 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine

5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine (PubChem CID 158035291) has the molecular formula C54H38BGeN3 and a molecular weight of 812.34 g/mol. Its IUPAC name is 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine.

Molecular Properties

• Compound Name: 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine
• PubChem CID: 158035291
• Molecular Formula: C54H38BGeN3
• Molecular Weight: 812.34 g/mol
• Exact Mass: 813.24
• IUPAC Name: 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(N5c6ccccc6[Ge](c6ccccc6)(c6ccccc6)c6ccccc65)cc2c43)cc1
• InChI: InChI=1S/C54H38BGeN3/c1-5-21-39(22-6-1)56(40-23-7-2-8-24-40)46-31-15-19-35-50(46)59(51-36-20-16-32-47(51)56)43-37-52-54-53(38-43)58(42-27-11-4-12-28-42)49-34-18-14-30-45(49)55(54)44-29-13-17-33-48(44)57(52)41-25-9-3-10-26-41/h1-38H
• InChIKey: NPJODFNHVOPSDN-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.34
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine?

The IUPAC name of 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine (CID 158035291) is 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine.

What is the SMILES notation for 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine?

The canonical SMILES for 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(N5c6ccccc6[Ge](c6ccccc6)(c6ccccc6)c6ccccc65)cc2c43)cc1.

What is the InChIKey of 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine?

The InChIKey is NPJODFNHVOPSDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38BGeN3/c1-5-21-39(22-6-1)56(40-23-7-2-8-24-40)46-31-15-19-35-50(46)59(51-36-20-16-32-47(51)56)43-37-52-54-53(38-43)58(42-27-11-4-12-28-42)49-34-18-14-30-45(49)55(54)44-29-13-17-33-48(44)57(52)41-25-9-3-10-26-41/h1-38H.

What are the key properties of 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine?

5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine has a molecular weight of 812.34 g/mol, XLogP of 8.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8,14-diphenyl-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-nonaen-11-yl)-10,10-diphenylbenzo[b][1,4]benzazagermine is sourced from PubChem (CID 158035291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).