21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

C47H30N4 — CID 164757229

About 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene

21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (PubChem CID 164757229) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• PubChem CID: 164757229
• Molecular Formula: C47H30N4
• Molecular Weight: 650.79 g/mol
• Exact Mass: 650.25
• IUPAC Name: 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(-c6ccccc6)c6c7ccccc7c7ccccc7n6c5c4)n3)c2)cc1
• InChI: InChI=1S/C47H30N4/c1-4-15-31(16-5-1)34-21-14-22-35(29-34)46-48-45(33-19-8-3-9-20-33)49-47(50-46)36-27-28-40-42(30-36)51-41-26-13-12-24-38(41)37-23-10-11-25-39(37)44(51)43(40)32-17-6-2-7-18-32/h1-30H
• InChIKey: PTMSDXGDWUAICB-UHFFFAOYSA-N
• XLogP: 11.92
• TPSA: 43.08 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.79
LogP ≤ 5	11.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The IUPAC name of 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene (CID 164757229) is 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene.

What is the SMILES notation for 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The canonical SMILES for 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4ccc5c(-c6ccccc6)c6c7ccccc7c7ccccc7n6c5c4)n3)c2)cc1.

What is the InChIKey of 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

The InChIKey is PTMSDXGDWUAICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-15-31(16-5-1)34-21-14-22-35(29-34)46-48-45(33-19-8-3-9-20-33)49-47(50-46)36-27-28-40-42(30-36)51-41-26-13-12-24-38(41)37-23-10-11-25-39(37)44(51)43(40)32-17-6-2-7-18-32/h1-30H.

What are the key properties of 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene?

21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene has a molecular weight of 650.79 g/mol, XLogP of 11.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-17-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaene is sourced from PubChem (CID 164757229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).