3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine

C29H18BNO2 — CID 144879490

About 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine

3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine (PubChem CID 144879490) has the molecular formula C29H18BNO2 and a molecular weight of 423.28 g/mol. Its IUPAC name is 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine.

Molecular Properties

• Compound Name: 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine
• PubChem CID: 144879490
• Molecular Formula: C29H18BNO2
• Molecular Weight: 423.28 g/mol
• Exact Mass: 423.14
• IUPAC Name: 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine
• SMILES: c1ccc(-c2ccc3c(c2)Oc2cc(-c4cccnc4)cc4c2B3c2ccccc2O4)cc1
• InChI: InChI=1S/C29H18BNO2/c1-2-7-19(8-3-1)20-12-13-24-26(15-20)33-28-17-22(21-9-6-14-31-18-21)16-27-29(28)30(24)23-10-4-5-11-25(23)32-27/h1-18H
• InChIKey: JKRJHYQFJCBBRV-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 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine?

The IUPAC name of 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine (CID 144879490) is 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine.

What is the SMILES notation for 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine?

The canonical SMILES for 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine is c1ccc(-c2ccc3c(c2)Oc2cc(-c4cccnc4)cc4c2B3c2ccccc2O4)cc1.

What is the InChIKey of 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine?

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

What are the key properties of 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine?

3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-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 3-(5-phenyl-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-11-yl)pyridine is sourced from PubChem (CID 144879490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).