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

C70H40N4O — CID 146714132

About 2-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 146714132) has the molecular formula C70H40N4O and a molecular weight of 953.12 g/mol. Its IUPAC name is 2-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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: 146714132
• Molecular Formula: C70H40N4O
• Molecular Weight: 953.12 g/mol
• Exact Mass: 952.32
• IUPAC Name: 2-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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(-c3ccc(-c4c5c(cc6c(-c7ccc8c9ccccc9c9ccccc9c8c7)nc7ccccc7c46)oc4ccccc45)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1
• InChI: InChI=1S/C70H40N4O/c1-2-16-42(17-3-1)68-72-69(74-70(73-68)45-35-37-55-51-23-7-5-19-47(51)49-21-9-11-25-53(49)59(55)39-45)43-32-30-41(31-33-43)64-65-56-26-12-14-28-61(56)71-67(60(65)40-63-66(64)57-27-13-15-29-62(57)75-63)44-34-36-54-50-22-6-4-18-46(50)48-20-8-10-24-52(48)58(54)38-44/h1-40H
• InChIKey: RCZLLUKFAYLTBW-UHFFFAOYSA-N
• XLogP: 18.73
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.12
LogP ≤ 5	18.73
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-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 146714132) is 2-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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(-c3ccc(-c4c5c(cc6c(-c7ccc8c9ccccc9c9ccccc9c8c7)nc7ccccc7c46)oc4ccccc45)cc3)nc(-c3ccc4c5ccccc5c5ccccc5c4c3)n2)cc1.

What is the InChIKey of 2-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 RCZLLUKFAYLTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N4O/c1-2-16-42(17-3-1)68-72-69(74-70(73-68)45-35-37-55-51-23-7-5-19-47(51)49-21-9-11-25-53(49)59(55)39-45)43-32-30-41(31-33-43)64-65-56-26-12-14-28-61(56)71-67(60(65)40-63-66(64)57-27-13-15-29-62(57)75-63)44-34-36-54-50-22-6-4-18-46(50)48-20-8-10-24-52(48)58(54)38-44/h1-40H.

What are the key properties of 2-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 953.12 g/mol, XLogP of 18.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-phenyl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-14-triphenylen-2-yl-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 146714132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).