5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

C51H34N4O — CID 163880546

About 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (PubChem CID 163880546) has the molecular formula C51H34N4O and a molecular weight of 718.86 g/mol. Its IUPAC name is 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

Molecular Properties

• Compound Name: 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• PubChem CID: 163880546
• Molecular Formula: C51H34N4O
• Molecular Weight: 718.86 g/mol
• Exact Mass: 718.27
• IUPAC Name: 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• SMILES: C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21
• InChI: InChI=1S/C51H34N4O/c1-4-14-33(15-5-1)35-18-12-20-37(30-35)49-52-50(38-21-13-19-36(31-38)34-16-6-2-7-17-34)54-51(53-49)39-26-28-45-42(32-39)48-46(56-45)29-27-44-47(48)41-24-10-11-25-43(41)55(44)40-22-8-3-9-23-40/h1-32,44,47H
• InChIKey: FERQJHHIEPCPOF-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.86
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The IUPAC name of 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (CID 163880546) is 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

What is the SMILES notation for 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The canonical SMILES for 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1ccc(-c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)cc21.

What is the InChIKey of 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The InChIKey is FERQJHHIEPCPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4O/c1-4-14-33(15-5-1)35-18-12-20-37(30-35)49-52-50(38-21-13-19-36(31-38)34-16-6-2-7-17-34)54-51(53-49)39-26-28-45-42(32-39)48-46(56-45)29-27-44-47(48)41-24-10-11-25-43(41)55(44)40-22-8-3-9-23-40/h1-32,44,47H.

What are the key properties of 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene has a molecular weight of 718.86 g/mol, XLogP of 12.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-14-phenyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is sourced from PubChem (CID 163880546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).