2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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

C56H36N4O — CID 163661658

About 2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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 163661658) has the molecular formula C56H36N4O and a molecular weight of 780.93 g/mol. Its IUPAC name is 2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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: 163661658
• Molecular Formula: C56H36N4O
• Molecular Weight: 780.93 g/mol
• Exact Mass: 780.29
• IUPAC Name: 2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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(C2=NC(c3ccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)c4ccccc34)NC(c3ccccc3)=N2)cc1
• InChI: InChI=1S/C56H36N4O/c1-4-16-37(17-5-1)53-46-34-49-52(45-25-13-15-27-48(45)61-49)50(51(46)44-24-12-14-26-47(44)57-53)36-30-28-35(29-31-36)40-32-33-43(42-23-11-10-22-41(40)42)56-59-54(38-18-6-2-7-19-38)58-55(60-56)39-20-8-3-9-21-39/h1-34,56H,(H,58,59,60)
• InChIKey: IUYCSOVBCMSMIY-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 62.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.93
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	1
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-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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 163661658) is 2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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(C2=NC(c3ccc(-c4ccc(-c5c6c(cc7c(-c8ccccc8)nc8ccccc8c57)oc5ccccc56)cc4)c4ccccc34)NC(c3ccccc3)=N2)cc1.

What is the InChIKey of 2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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 IUYCSOVBCMSMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H36N4O/c1-4-16-37(17-5-1)53-46-34-49-52(45-25-13-15-27-48(45)61-49)50(51(46)44-24-12-14-26-47(44)57-53)36-30-28-35(29-31-36)40-32-33-43(42-23-11-10-22-41(40)42)56-59-54(38-18-6-2-7-19-38)58-55(60-56)39-20-8-3-9-21-39/h1-34,56H,(H,58,59,60).

What are the key properties of 2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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 780.93 g/mol, XLogP of 13.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-2-yl)naphthalen-1-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 163661658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).