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

C62H42N4O — CID 146933998

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

14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 146933998) has the molecular formula C62H42N4O and a molecular weight of 859.04 g/mol. Its IUPAC name is 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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: 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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: 146933998
• Molecular Formula: C62H42N4O
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.34
• IUPAC Name: 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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: Cc1cc(C)cc(-c2nc(-c3cc(C)cc(C)c3)nc(-c3cccc(-c4nc5ccccc5c5c(-c6ccc7c8ccccc8c8ccccc8c7c6)c6c(cc45)oc4ccccc46)c3)n2)c1
• InChI: InChI=1S/C62H42N4O/c1-35-26-36(2)29-42(28-35)61-64-60(65-62(66-61)43-30-37(3)27-38(4)31-43)41-15-13-14-40(32-41)59-52-34-55-58(50-21-10-12-23-54(50)67-55)56(57(52)49-20-9-11-22-53(49)63-59)39-24-25-48-46-18-6-5-16-44(46)45-17-7-8-19-47(45)51(48)33-39/h5-34H,1-4H3
• InChIKey: AFODJRALMSRDHC-UHFFFAOYSA-N
• XLogP: 16.50
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	16.50
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-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 146933998) is 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 Cc1cc(C)cc(-c2nc(-c3cc(C)cc(C)c3)nc(-c3cccc(-c4nc5ccccc5c5c(-c6ccc7c8ccccc8c8ccccc8c7c6)c6c(cc45)oc4ccccc46)c3)n2)c1.

What is the InChIKey of 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 AFODJRALMSRDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N4O/c1-35-26-36(2)29-42(28-35)61-64-60(65-62(66-61)43-30-37(3)27-38(4)31-43)41-15-13-14-40(32-41)59-52-34-55-58(50-21-10-12-23-54(50)67-55)56(57(52)49-20-9-11-22-53(49)63-59)39-24-25-48-46-18-6-5-16-44(46)45-17-7-8-19-47(45)51(48)33-39/h5-34H,1-4H3.

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

14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 859.04 g/mol, XLogP of 16.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[4,6-bis(3,5-dimethylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-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 146933998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).