10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C49H30N2 — CID 129122722

About 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 129122722) has the molecular formula C49H30N2 and a molecular weight of 646.79 g/mol. Its IUPAC name is 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 129122722
• Molecular Formula: C49H30N2
• Molecular Weight: 646.79 g/mol
• Exact Mass: 646.24
• IUPAC Name: 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-n2c3ccccc3c3cc4c(cc32)c(-c2ccc(-c3ccc5c6ccccc6c6ccccc6c5c3)cc2)nc2ccccc24)cc1
• InChI: InChI=1S/C49H30N2/c1-2-12-34(13-3-1)51-47-21-11-9-19-41(47)44-29-43-40-18-8-10-20-46(40)50-49(45(43)30-48(44)51)32-24-22-31(23-25-32)33-26-27-39-37-16-5-4-14-35(37)36-15-6-7-17-38(36)42(39)28-33/h1-30H
• InChIKey: MOBKWDIOTZOCCO-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 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 129122722) is 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-n2c3ccccc3c3cc4c(cc32)c(-c2ccc(-c3ccc5c6ccccc6c6ccccc6c5c3)cc2)nc2ccccc24)cc1.

What is the InChIKey of 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

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

What are the key properties of 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-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 10-phenyl-14-(4-triphenylen-2-ylphenyl)-10,15-diazapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 129122722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).