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

C58H37N3O — CID 167043273

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

2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine (PubChem CID 167043273) has the molecular formula C58H37N3O and a molecular weight of 791.95 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
• PubChem CID: 167043273
• Molecular Formula: C58H37N3O
• Molecular Weight: 791.95 g/mol
• Exact Mass: 791.29
• IUPAC Name: 2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine
• SMILES: c1ccc2c(c1)-c1cc3ccccc3cc1CCC2c1ccc2c(oc3ccccc32)c1-c1nc(-c2cccc3ccccc23)nc(-c2cc3ccccc3c3ccccc23)n1
• InChI: InChI=1S/C58H37N3O/c1-2-16-37-33-51-39(32-36(37)15-1)28-29-46(43-22-8-9-23-44(43)51)48-30-31-49-47-25-11-12-27-53(47)62-55(49)54(48)58-60-56(50-26-13-18-35-14-3-5-19-40(35)50)59-57(61-58)52-34-38-17-4-6-20-41(38)42-21-7-10-24-45(42)52/h1-27,30-34,46H,28-29H2
• InChIKey: QGULMCNHPJFBTQ-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.95
LogP ≤ 5	15.13
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-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine?

The IUPAC name of 2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine (CID 167043273) is 2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine.

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

The canonical SMILES for 2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine is c1ccc2c(c1)-c1cc3ccccc3cc1CCC2c1ccc2c(oc3ccccc32)c1-c1nc(-c2cccc3ccccc23)nc(-c2cc3ccccc3c3ccccc23)n1.

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

The InChIKey is QGULMCNHPJFBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3O/c1-2-16-37-33-51-39(32-36(37)15-1)28-29-46(43-22-8-9-23-44(43)51)48-30-31-49-47-25-11-12-27-53(47)62-55(49)54(48)58-60-56(50-26-13-18-35-14-3-5-19-40(35)50)59-57(61-58)52-34-38-17-4-6-20-41(38)42-21-7-10-24-45(42)52/h1-27,30-34,46H,28-29H2.

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

2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine has a molecular weight of 791.95 g/mol, XLogP of 15.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-4-phenanthren-9-yl-6-[3-(8-tetracyclo[9.8.0.02,7.013,18]nonadeca-1(19),2,4,6,11,13,15,17-octaenyl)dibenzofuran-4-yl]-1,3,5-triazine is sourced from PubChem (CID 167043273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).