11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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

C44H35BN6 — CID 153497183

About 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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

11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 153497183) has the molecular formula C44H35BN6 and a molecular weight of 658.62 g/mol. Its IUPAC name is 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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: 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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: 153497183
• Molecular Formula: C44H35BN6
• Molecular Weight: 658.62 g/mol
• Exact Mass: 658.30
• IUPAC Name: 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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(N2c3cc(-c4ccccn4)ccc3B3c4ccccc4N(c4ccc(-c5ncncn5)cc4)c4cc(C5CCCCC5)cc2c43)cc1
• InChI: InChI=1S/C44H35BN6/c1-3-11-30(12-4-1)33-26-41-43-42(27-33)51(34-13-5-2-6-14-34)40-25-32(38-16-9-10-24-47-38)20-23-37(40)45(43)36-15-7-8-17-39(36)50(41)35-21-18-31(19-22-35)44-48-28-46-29-49-44/h2,5-10,13-30H,1,3-4,11-12H2
• InChIKey: BWLDBKSUARVBMC-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 58.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.62
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 153497183) is 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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(N2c3cc(-c4ccccn4)ccc3B3c4ccccc4N(c4ccc(-c5ncncn5)cc4)c4cc(C5CCCCC5)cc2c43)cc1.

What is the InChIKey of 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 BWLDBKSUARVBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35BN6/c1-3-11-30(12-4-1)33-26-41-43-42(27-33)51(34-13-5-2-6-14-34)40-25-32(38-16-9-10-24-47-38)20-23-37(40)45(43)36-15-7-8-17-39(36)50(41)35-21-18-31(19-22-35)44-48-28-46-29-49-44/h2,5-10,13-30H,1,3-4,11-12H2.

What are the key properties of 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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?

11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 658.62 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-cyclohexyl-8-phenyl-5-pyridin-2-yl-14-[4-(1,3,5-triazin-2-yl)phenyl]-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 153497183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).