2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine

C51H41N3O — CID 170216605

About 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine

2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (PubChem CID 170216605) has the molecular formula C51H41N3O and a molecular weight of 711.91 g/mol. Its IUPAC name is 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
• PubChem CID: 170216605
• Molecular Formula: C51H41N3O
• Molecular Weight: 711.91 g/mol
• Exact Mass: 711.32
• IUPAC Name: 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
• SMILES: CC1CC2CCCC(c3ccc(-c4cccc5c4oc4cccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)c45)cc3)(C1)C2
• InChI: InChI=1S/C51H41N3O/c1-32-27-33-9-8-26-51(30-32,31-33)41-24-22-36(23-25-41)42-14-6-15-43-46-44(16-7-17-45(46)55-47(42)43)50-53-48(39-20-18-34-10-2-4-12-37(34)28-39)52-49(54-50)40-21-19-35-11-3-5-13-38(35)29-40/h2-7,10-25,28-29,32-33H,8-9,26-27,30-31H2,1H3
• InChIKey: UPEFPZDJPLRUGJ-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.91
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?

The IUPAC name of 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine (CID 170216605) is 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine.

What is the SMILES notation for 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?

The canonical SMILES for 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is CC1CC2CCCC(c3ccc(-c4cccc5c4oc4cccc(-c6nc(-c7ccc8ccccc8c7)nc(-c7ccc8ccccc8c7)n6)c45)cc3)(C1)C2.

What is the InChIKey of 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?

The InChIKey is UPEFPZDJPLRUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N3O/c1-32-27-33-9-8-26-51(30-32,31-33)41-24-22-36(23-25-41)42-14-6-15-43-46-44(16-7-17-45(46)55-47(42)43)50-53-48(39-20-18-34-10-2-4-12-37(34)28-39)52-49(54-50)40-21-19-35-11-3-5-13-38(35)29-40/h2-7,10-25,28-29,32-33H,8-9,26-27,30-31H2,1H3.

What are the key properties of 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine?

2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine has a molecular weight of 711.91 g/mol, XLogP of 13.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[4-(3-methyl-1-bicyclo[3.3.1]nonanyl)phenyl]dibenzofuran-1-yl]-4,6-dinaphthalen-2-yl-1,3,5-triazine is sourced from PubChem (CID 170216605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).