2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine

C29H18BNO2 — CID 144879316

About 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine

2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine (PubChem CID 144879316) has the molecular formula C29H18BNO2 and a molecular weight of 423.28 g/mol. Its IUPAC name is 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine.

Molecular Properties

• Compound Name: 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine
• PubChem CID: 144879316
• Molecular Formula: C29H18BNO2
• Molecular Weight: 423.28 g/mol
• Exact Mass: 423.14
• IUPAC Name: 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine
• SMILES: c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccn5)ccc4Oc4cccc(c42)O3)cc1
• InChI: InChI=1S/C29H18BNO2/c1-2-7-19(8-3-1)20-12-14-25-22(17-20)30-23-18-21(24-9-4-5-16-31-24)13-15-26(23)33-28-11-6-10-27(32-25)29(28)30/h1-18H
• InChIKey: MBIZPKLQYLUHQY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.28
LogP ≤ 5	5.14
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 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine?

The IUPAC name of 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine (CID 144879316) is 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine.

What is the SMILES notation for 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine?

The canonical SMILES for 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine is c1ccc(-c2ccc3c(c2)B2c4cc(-c5ccccn5)ccc4Oc4cccc(c42)O3)cc1.

What is the InChIKey of 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine?

The InChIKey is MBIZPKLQYLUHQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18BNO2/c1-2-7-19(8-3-1)20-12-14-25-22(17-20)30-23-18-21(24-9-4-5-16-31-24)13-15-26(23)33-28-11-6-10-27(32-25)29(28)30/h1-18H.

What are the key properties of 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine?

2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine has a molecular weight of 423.28 g/mol, XLogP of 5.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(18-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-4-yl)pyridine is sourced from PubChem (CID 144879316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).