4-[4-(17-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-5-yl)phenyl]pyridine

C35H22BNO2 — CID 144879419

About 4-[4-(17-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-5-yl)phenyl]pyridine

4-[4-(17-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-5-yl)phenyl]pyridine (PubChem CID 144879419) has the molecular formula C35H22BNO2 and a molecular weight of 499.38 g/mol. Its IUPAC name is 4-[4-(17-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-5-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 4-[4-(17-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-5-yl)phenyl]pyridine
• PubChem CID: 144879419
• Molecular Formula: C35H22BNO2
• Molecular Weight: 499.38 g/mol
• Exact Mass: 499.17
• IUPAC Name: 4-[4-(17-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-5-yl)phenyl]pyridine
• SMILES: c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccc(-c5ccncc5)cc3)cc2O4)cc1
• InChI: InChI=1S/C35H22BNO2/c1-2-5-23(6-3-1)27-13-15-29-33(21-27)38-31-7-4-8-32-35(31)36(29)30-16-14-28(22-34(30)39-32)25-11-9-24(10-12-25)26-17-19-37-20-18-26/h1-22H
• InChIKey: MZJLLRDTZMNCHV-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.38
LogP ≤ 5	6.81
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 4-[4-(17-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-5-yl)phenyl]pyridine?

The IUPAC name of 4-[4-(17-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-5-yl)phenyl]pyridine (CID 144879419) is 4-[4-(17-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-5-yl)phenyl]pyridine.

What is the SMILES notation for 4-[4-(17-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-5-yl)phenyl]pyridine?

The canonical SMILES for 4-[4-(17-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-5-yl)phenyl]pyridine is c1ccc(-c2ccc3c(c2)Oc2cccc4c2B3c2ccc(-c3ccc(-c5ccncc5)cc3)cc2O4)cc1.

What is the InChIKey of 4-[4-(17-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-5-yl)phenyl]pyridine?

The InChIKey is MZJLLRDTZMNCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BNO2/c1-2-5-23(6-3-1)27-13-15-29-33(21-27)38-31-7-4-8-32-35(31)36(29)30-16-14-28(22-34(30)39-32)25-11-9-24(10-12-25)26-17-19-37-20-18-26/h1-22H.

What are the key properties of 4-[4-(17-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-5-yl)phenyl]pyridine?

4-[4-(17-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-5-yl)phenyl]pyridine has a molecular weight of 499.38 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(17-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-5-yl)phenyl]pyridine is sourced from PubChem (CID 144879419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).