11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene

C36H22N6O — CID 154646924

About 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene

11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene (PubChem CID 154646924) has the molecular formula C36H22N6O and a molecular weight of 554.61 g/mol. Its IUPAC name is 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene.

Molecular Properties

• Compound Name: 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene
• PubChem CID: 154646924
• Molecular Formula: C36H22N6O
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.19
• IUPAC Name: 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5c6ccccc6oc5n5c6ccccc6nc45)n3)cc2)cc1
• InChI: InChI=1S/C36H22N6O/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)33-38-32(25-13-5-2-6-14-25)39-35(40-33)42-31-27-15-7-10-18-30(27)43-34(31)41-29-17-9-8-16-28(29)37-36(41)42/h1-22H
• InChIKey: KXXLPBGCNAJIKT-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 74.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

The IUPAC name of 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene (CID 154646924) is 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene.

What is the SMILES notation for 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

The canonical SMILES for 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-n4c5c6ccccc6oc5n5c6ccccc6nc45)n3)cc2)cc1.

What is the InChIKey of 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

The InChIKey is KXXLPBGCNAJIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N6O/c1-3-11-23(12-4-1)24-19-21-26(22-20-24)33-38-32(25-13-5-2-6-14-25)39-35(40-33)42-31-27-15-7-10-18-30(27)43-34(31)41-29-17-9-8-16-28(29)37-36(41)42/h1-22H.

What are the key properties of 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene?

11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene has a molecular weight of 554.61 g/mol, XLogP of 8.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-19-oxa-2,9,11-triazapentacyclo[10.7.0.02,10.03,8.013,18]nonadeca-1(12),3,5,7,9,13,15,17-octaene is sourced from PubChem (CID 154646924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).