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

C49H29NO — CID 149265203

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

14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 149265203) has the molecular formula C49H29NO and a molecular weight of 647.78 g/mol. Its IUPAC name is 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[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: 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 149265203
• Molecular Formula: C49H29NO
• Molecular Weight: 647.78 g/mol
• Exact Mass: 647.22
• IUPAC Name: 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4c(cc23)oc2ccccc24)cc1
• InChI: InChI=1S/C49H29NO/c1-2-12-32(13-3-1)49-42-29-45-48(40-19-9-11-21-44(40)51-45)46(47(42)39-18-8-10-20-43(39)50-49)31-24-22-30(23-25-31)33-26-27-38-36-16-5-4-14-34(36)35-15-6-7-17-37(35)41(38)28-33/h1-29H
• InChIKey: XPZVZMVGOIXVET-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 26.03 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.78
LogP ≤ 5	13.75
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-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[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 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 149265203) is 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[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 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[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 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2nc3ccccc3c3c(-c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4c(cc23)oc2ccccc24)cc1.

What is the InChIKey of 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[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 XPZVZMVGOIXVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29NO/c1-2-12-32(13-3-1)49-42-29-45-48(40-19-9-11-21-44(40)51-45)46(47(42)39-18-8-10-20-43(39)50-49)31-24-22-30(23-25-31)33-26-27-38-36-16-5-4-14-34(36)35-15-6-7-17-37(35)41(38)28-33/h1-29H.

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

14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[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 647.78 g/mol, XLogP of 13.75, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-2-(4-triphenylen-2-ylphenyl)-10-oxa-15-azapentacyclo[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 149265203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).