2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine

C52H35N3O — CID 167043649

About 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine

2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 167043649) has the molecular formula C52H35N3O and a molecular weight of 717.87 g/mol. Its IUPAC name is 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine
• PubChem CID: 167043649
• Molecular Formula: C52H35N3O
• Molecular Weight: 717.87 g/mol
• Exact Mass: 717.28
• IUPAC Name: 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4c(C5CCc6cc7ccccc7cc6-c6ccccc65)ccc5oc6ccccc6c45)n3)c2)cc1
• InChI: InChI=1S/C52H35N3O/c1-3-14-33(15-4-1)35-20-13-21-39(31-35)51-53-50(34-16-5-2-6-17-34)54-52(55-51)49-43(28-29-47-48(49)44-24-11-12-25-46(44)56-47)42-27-26-38-30-36-18-7-8-19-37(36)32-45(38)41-23-10-9-22-40(41)42/h1-25,28-32,42H,26-27H2
• InChIKey: AQRMTQPAXRFELC-UHFFFAOYSA-N
• XLogP: 13.34
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.87
LogP ≤ 5	13.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine?

The IUPAC name of 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine (CID 167043649) is 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine.

What is the SMILES notation for 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine?

The canonical SMILES for 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4c(C5CCc6cc7ccccc7cc6-c6ccccc65)ccc5oc6ccccc6c45)n3)c2)cc1.

What is the InChIKey of 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine?

The InChIKey is AQRMTQPAXRFELC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3O/c1-3-14-33(15-4-1)35-20-13-21-39(31-35)51-53-50(34-16-5-2-6-17-34)54-52(55-51)49-43(28-29-47-48(49)44-24-11-12-25-46(44)56-47)42-27-26-38-30-36-18-7-8-19-37(36)32-45(38)41-23-10-9-22-40(41)42/h1-25,28-32,42H,26-27H2.

What are the key properties of 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine?

2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 717.87 g/mol, XLogP of 13.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-4-(3-phenylphenyl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 167043649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).