3-(4,18-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-10-yl)-5-methylpyridine

C36H24BNO2 — CID 144879324

About 3-(4,18-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-10-yl)-5-methylpyridine

3-(4,18-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-10-yl)-5-methylpyridine (PubChem CID 144879324) has the molecular formula C36H24BNO2 and a molecular weight of 513.41 g/mol. Its IUPAC name is 3-(4,18-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-10-yl)-5-methylpyridine.

Molecular Properties

• Compound Name: 3-(4,18-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-10-yl)-5-methylpyridine
• PubChem CID: 144879324
• Molecular Formula: C36H24BNO2
• Molecular Weight: 513.41 g/mol
• Exact Mass: 513.19
• IUPAC Name: 3-(4,18-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-10-yl)-5-methylpyridine
• SMILES: Cc1cncc(-c2ccc3c4c2Oc2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2O3)c1
• InChI: InChI=1S/C36H24BNO2/c1-23-18-28(22-38-21-23)29-14-17-34-35-36(29)40-33-16-13-27(25-10-6-3-7-11-25)20-31(33)37(35)30-19-26(12-15-32(30)39-34)24-8-4-2-5-9-24/h2-22H,1H3
• InChIKey: ZNVMFXUBSHZVLA-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 31.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.41
LogP ≤ 5	7.12
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-(4,18-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-10-yl)-5-methylpyridine?

The IUPAC name of 3-(4,18-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-10-yl)-5-methylpyridine (CID 144879324) is 3-(4,18-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-10-yl)-5-methylpyridine.

What is the SMILES notation for 3-(4,18-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-10-yl)-5-methylpyridine?

The canonical SMILES for 3-(4,18-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-10-yl)-5-methylpyridine is Cc1cncc(-c2ccc3c4c2Oc2ccc(-c5ccccc5)cc2B4c2cc(-c4ccccc4)ccc2O3)c1.

What is the InChIKey of 3-(4,18-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-10-yl)-5-methylpyridine?

The InChIKey is ZNVMFXUBSHZVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BNO2/c1-23-18-28(22-38-21-23)29-14-17-34-35-36(29)40-33-16-13-27(25-10-6-3-7-11-25)20-31(33)37(35)30-19-26(12-15-32(30)39-34)24-8-4-2-5-9-24/h2-22H,1H3.

What are the key properties of 3-(4,18-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-10-yl)-5-methylpyridine?

3-(4,18-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-10-yl)-5-methylpyridine has a molecular weight of 513.41 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,18-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-10-yl)-5-methylpyridine is sourced from PubChem (CID 144879324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).