2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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

C46H28N4O — CID 155246237

About 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 155246237) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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: 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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: 155246237
• Molecular Formula: C46H28N4O
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.23
• IUPAC Name: 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c5c(cc6c(-c7ccccc7)nc7ccccc7c46)oc4ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C46H28N4O/c1-4-14-30(15-5-1)43-36-28-39-42(35-21-11-13-23-38(35)51-39)40(41(36)34-20-10-12-22-37(34)47-43)29-24-26-33(27-25-29)46-49-44(31-16-6-2-7-17-31)48-45(50-46)32-18-8-3-9-19-32/h1-28H
• InChIKey: AAIKWSYIWZYISE-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 155246237) is 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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(-c2nc(-c3ccccc3)nc(-c3ccc(-c4c5c(cc6c(-c7ccccc7)nc7ccccc7c46)oc4ccccc45)cc3)n2)cc1.

What is the InChIKey of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 AAIKWSYIWZYISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-4-14-30(15-5-1)43-36-28-39-42(35-21-11-13-23-38(35)51-39)40(41(36)34-20-10-12-22-37(34)47-43)29-24-26-33(27-25-29)46-49-44(31-16-6-2-7-17-31)48-45(50-46)32-18-8-3-9-19-32/h1-28H.

What are the key properties of 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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?

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 652.76 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-14-phenyl-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 155246237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).