8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C35H24BN3 — CID 153317154

About 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 153317154) has the molecular formula C35H24BN3 and a molecular weight of 497.41 g/mol. Its IUPAC name is 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 153317154
• Molecular Formula: C35H24BN3
• Molecular Weight: 497.41 g/mol
• Exact Mass: 497.21
• IUPAC Name: 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(N2c3ccccc3B3c4cccc(-c5ccccn5)c4N(c4ccccc4)c4cccc2c43)cc1
• InChI: InChI=1S/C35H24BN3/c1-3-13-25(14-4-1)38-31-21-8-7-18-28(31)36-29-19-11-17-27(30-20-9-10-24-37-30)35(29)39(26-15-5-2-6-16-26)33-23-12-22-32(38)34(33)36/h1-24H
• InChIKey: AJRBYIXCYISJEV-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 19.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.41
LogP ≤ 5	6.83
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-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 153317154) is 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(N2c3ccccc3B3c4cccc(-c5ccccn5)c4N(c4ccccc4)c4cccc2c43)cc1.

What is the InChIKey of 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is AJRBYIXCYISJEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24BN3/c1-3-13-25(14-4-1)38-31-21-8-7-18-28(31)36-29-19-11-17-27(30-20-9-10-24-37-30)35(29)39(26-15-5-2-6-16-26)33-23-12-22-32(38)34(33)36/h1-24H.

What are the key properties of 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 497.41 g/mol, XLogP of 6.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-diphenyl-6-pyridin-2-yl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 153317154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).