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

C54H36N4O — CID 155246711

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

14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 155246711) has the molecular formula C54H36N4O and a molecular weight of 756.91 g/mol. Its IUPAC name is 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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: 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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: 155246711
• Molecular Formula: C54H36N4O
• Molecular Weight: 756.91 g/mol
• Exact Mass: 756.29
• IUPAC Name: 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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: Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)c4)c3)n2)cc1
• InChI: InChI=1S/C54H36N4O/c1-33-22-26-36(27-23-33)52-56-53(37-28-24-34(2)25-29-37)58-54(57-52)41-17-11-15-39(31-41)38-14-10-16-40(30-38)51-44-32-47-50(43-19-7-9-21-46(43)59-47)48(35-12-4-3-5-13-35)49(44)42-18-6-8-20-45(42)55-51/h3-32H,1-2H3
• InChIKey: FLOUPBJVDGFWME-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.91
LogP ≤ 5	14.09
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 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 155246711) is 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cccc(-c4cccc(-c5nc6ccccc6c6c(-c7ccccc7)c7c(cc56)oc5ccccc57)c4)c3)n2)cc1.

What is the InChIKey of 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 FLOUPBJVDGFWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N4O/c1-33-22-26-36(27-23-33)52-56-53(37-28-24-34(2)25-29-37)58-54(57-52)41-17-11-15-39(31-41)38-14-10-16-40(30-38)51-44-32-47-50(43-19-7-9-21-46(43)59-47)48(35-12-4-3-5-13-35)49(44)42-18-6-8-20-45(42)55-51/h3-32H,1-2H3.

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

14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 756.91 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[3-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-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 155246711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).