8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C35H30BN3 — CID 169287346

About 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 169287346) has the molecular formula C35H30BN3 and a molecular weight of 503.46 g/mol. Its IUPAC name is 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 169287346
• Molecular Formula: C35H30BN3
• Molecular Weight: 503.46 g/mol
• Exact Mass: 503.25
• IUPAC Name: 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(N5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C35H30BN3/c1-4-14-26(15-5-1)38-31-20-10-8-18-29(31)36-30-19-9-11-21-32(30)39(27-16-6-2-7-17-27)34-25-28(24-33(38)35(34)36)37-22-12-3-13-23-37/h1-2,4-11,14-21,24-25H,3,12-13,22-23H2
• InChIKey: MXCUACOPNRZUDB-UHFFFAOYSA-N
• XLogP: 6.76
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.46
LogP ≤ 5	6.76
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 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 169287346) is 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4cc(N5CCCCC5)cc2c43)cc1.

What is the InChIKey of 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is MXCUACOPNRZUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30BN3/c1-4-14-26(15-5-1)38-31-20-10-8-18-29(31)36-30-19-9-11-21-32(30)39(27-16-6-2-7-17-27)34-25-28(24-33(38)35(34)36)37-22-12-3-13-23-37/h1-2,4-11,14-21,24-25H,3,12-13,22-23H2.

What are the key properties of 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 503.46 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-11-piperidin-1-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 169287346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).