3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine

C41H26BNO2 — CID 144879603

About 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine

3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine (PubChem CID 144879603) has the molecular formula C41H26BNO2 and a molecular weight of 575.48 g/mol. Its IUPAC name is 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine
• PubChem CID: 144879603
• Molecular Formula: C41H26BNO2
• Molecular Weight: 575.48 g/mol
• Exact Mass: 575.21
• IUPAC Name: 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine
• SMILES: c1ccc(-c2ccc3c(c2)Oc2cc(-c4cccc(-c5cccnc5)c4)cc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1
• InChI: InChI=1S/C41H26BNO2/c1-3-9-27(10-4-1)31-16-18-35-37(22-31)44-39-24-34(30-14-7-13-29(21-30)33-15-8-20-43-26-33)25-40-41(39)42(35)36-19-17-32(23-38(36)45-40)28-11-5-2-6-12-28/h1-26H
• InChIKey: JZARTDVVJJEQAM-UHFFFAOYSA-N
• XLogP: 8.48
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.48
LogP ≤ 5	8.48
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-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine?

The IUPAC name of 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine (CID 144879603) is 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine.

What is the SMILES notation for 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine?

The canonical SMILES for 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine is c1ccc(-c2ccc3c(c2)Oc2cc(-c4cccc(-c5cccnc5)c4)cc4c2B3c2ccc(-c3ccccc3)cc2O4)cc1.

What is the InChIKey of 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine?

The InChIKey is JZARTDVVJJEQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26BNO2/c1-3-9-27(10-4-1)31-16-18-35-37(22-31)44-39-24-34(30-14-7-13-29(21-30)33-15-8-20-43-26-33)25-40-41(39)42(35)36-19-17-32(23-38(36)45-40)28-11-5-2-6-12-28/h1-26H.

What are the key properties of 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine?

3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine has a molecular weight of 575.48 g/mol, XLogP of 8.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(5,17-diphenyl-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-11-yl)phenyl]pyridine is sourced from PubChem (CID 144879603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).