14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

C49H30N2 — CID 129122643

About 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene

14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (PubChem CID 129122643) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• PubChem CID: 129122643
• Molecular Formula: C49H30N2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.24
• IUPAC Name: 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c2ccc2c3c3ccccc3n2-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1
• InChI: InChI=1S/C49H30N2/c1-2-12-32(13-3-1)49-42-28-29-46-48(47(42)40-18-8-10-20-44(40)50-49)41-19-9-11-21-45(41)51(46)34-25-22-31(23-26-34)33-24-27-39-37-16-5-4-14-35(37)36-15-6-7-17-38(36)43(39)30-33/h1-30H
• InChIKey: UCUDXUCHIRPQMP-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.79
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The IUPAC name of 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene (CID 129122643) is 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene.

What is the SMILES notation for 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The canonical SMILES for 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c2ccc2c3c3ccccc3n2-c2ccc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)cc1.

What is the InChIKey of 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

The InChIKey is UCUDXUCHIRPQMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2/c1-2-12-32(13-3-1)49-42-28-29-46-48(47(42)40-18-8-10-20-44(40)50-49)41-19-9-11-21-45(41)51(46)34-25-22-31(23-26-34)33-24-27-39-37-16-5-4-14-35(37)36-15-6-7-17-38(36)43(39)30-33/h1-30H.

What are the key properties of 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene?

14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene has a molecular weight of 646.79 g/mol, XLogP of 13.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-9-(4-triphenylen-2-ylphenyl)-9,15-diazapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16,18,20-decaene is sourced from PubChem (CID 129122643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).