2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine

C62H39N3O — CID 166699645

About 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine

2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine (PubChem CID 166699645) has the molecular formula C62H39N3O and a molecular weight of 842.01 g/mol. Its IUPAC name is 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine
• PubChem CID: 166699645
• Molecular Formula: C62H39N3O
• Molecular Weight: 842.01 g/mol
• Exact Mass: 841.31
• IUPAC Name: 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1cc3ccccc3cc1CCC2c1cc2c(cc1-c1nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n1)oc1ccccc12
• InChI: InChI=1S/C62H39N3O/c1-2-16-38-32-52-41(31-37(38)15-1)29-30-50(46-23-9-10-24-47(46)52)53-35-54-51-27-13-14-28-58(51)66-59(54)36-57(53)62-64-60(55-33-39-17-3-5-19-42(39)44-21-7-11-25-48(44)55)63-61(65-62)56-34-40-18-4-6-20-43(40)45-22-8-12-26-49(45)56/h1-28,31-36,50H,29-30H2
• InChIKey: AUUVPBUMVTXJST-UHFFFAOYSA-N
• XLogP: 16.28
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.01
LogP ≤ 5	16.28
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 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The IUPAC name of 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine (CID 166699645) is 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine.

What is the SMILES notation for 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The canonical SMILES for 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine is c1ccc2c(c1)-c1cc3ccccc3cc1CCC2c1cc2c(cc1-c1nc(-c3cc4ccccc4c4ccccc34)nc(-c3cc4ccccc4c4ccccc34)n1)oc1ccccc12.

What is the InChIKey of 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine?

The InChIKey is AUUVPBUMVTXJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3O/c1-2-16-38-32-52-41(31-37(38)15-1)29-30-50(46-23-9-10-24-47(46)52)53-35-54-51-27-13-14-28-58(51)66-59(54)36-57(53)62-64-60(55-33-39-17-3-5-19-42(39)44-21-7-11-25-48(44)55)63-61(65-62)56-34-40-18-4-6-20-43(40)45-22-8-12-26-49(45)56/h1-28,31-36,50H,29-30H2.

What are the key properties of 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine?

2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine has a molecular weight of 842.01 g/mol, XLogP of 16.28, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(phenanthren-9-yl)-6-[2-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-3-yl]-1,3,5-triazine is sourced from PubChem (CID 166699645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).