5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine

C36H24BGeNO2 — CID 163415442

About 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine

5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine (PubChem CID 163415442) has the molecular formula C36H24BGeNO2 and a molecular weight of 586.02 g/mol. Its IUPAC name is 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine.

Molecular Properties

• Compound Name: 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine
• PubChem CID: 163415442
• Molecular Formula: C36H24BGeNO2
• Molecular Weight: 586.02 g/mol
• Exact Mass: 587.11
• IUPAC Name: 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine
• SMILES: c1ccc([GeH]2c3ccccc3N(c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc32)cc1
• InChI: InChI=1S/C36H24BGeNO2/c1-2-12-24(13-3-1)38-28-16-6-8-18-30(28)39(31-19-9-7-17-29(31)38)25-22-34-36-35(23-25)41-33-21-11-5-15-27(33)37(36)26-14-4-10-20-32(26)40-34/h1-23,38H
• InChIKey: ADZFGPDOSLQZPM-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.02
LogP ≤ 5	4.45
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-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine?

The IUPAC name of 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine (CID 163415442) is 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine.

What is the SMILES notation for 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine?

The canonical SMILES for 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine is c1ccc([GeH]2c3ccccc3N(c3cc4c5c(c3)Oc3ccccc3B5c3ccccc3O4)c3ccccc32)cc1.

What is the InChIKey of 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine?

The InChIKey is ADZFGPDOSLQZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BGeNO2/c1-2-12-24(13-3-1)38-28-16-6-8-18-30(28)39(31-19-9-7-17-29(31)38)25-22-34-36-35(23-25)41-33-21-11-5-15-27(33)37(36)26-14-4-10-20-32(26)40-34/h1-23,38H.

What are the key properties of 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine?

5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine has a molecular weight of 586.02 g/mol, XLogP of 4.45, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(8,14-dioxa-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-phenyl-10H-benzo[b][1,4]benzazagermine is sourced from PubChem (CID 163415442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).