11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

C46H28N4O — CID 162703350

About 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene

11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (PubChem CID 162703350) has the molecular formula C46H28N4O and a molecular weight of 652.76 g/mol. Its IUPAC name is 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• PubChem CID: 162703350
• Molecular Formula: C46H28N4O
• Molecular Weight: 652.76 g/mol
• Exact Mass: 652.23
• IUPAC Name: 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc6c7ccccc7ccc6c6c5oc5ccccc56)c4)n3)cc2)cc1
• InChI: InChI=1S/C46H28N4O/c1-3-12-29(13-4-1)30-22-24-33(25-23-30)45-48-44(32-15-5-2-6-16-32)49-46(50-45)35-18-11-17-34(28-35)41-43-40(37-20-9-10-21-39(37)51-43)38-27-26-31-14-7-8-19-36(31)42(38)47-41/h1-28H
• InChIKey: QEFXTGCTLIPAKV-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 64.70 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.76
LogP ≤ 5	11.81
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 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The IUPAC name of 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene (CID 162703350) is 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene.

What is the SMILES notation for 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The canonical SMILES for 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5nc6c7ccccc7ccc6c6c5oc5ccccc56)c4)n3)cc2)cc1.

What is the InChIKey of 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

The InChIKey is QEFXTGCTLIPAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4O/c1-3-12-29(13-4-1)30-22-24-33(25-23-30)45-48-44(32-15-5-2-6-16-32)49-46(50-45)35-18-11-17-34(28-35)41-43-40(37-20-9-10-21-39(37)51-43)38-27-26-31-14-7-8-19-36(31)42(38)47-41/h1-28H.

What are the key properties of 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene?

11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene has a molecular weight of 652.76 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-oxa-12-azapentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1,3,5,7,10,12,14,16,18,20-decaene is sourced from PubChem (CID 162703350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).