2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran

C44H30O — CID 167419571

About 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran

2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran (PubChem CID 167419571) has the molecular formula C44H30O and a molecular weight of 587.80 g/mol. Its IUPAC name is 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran.

Molecular Properties

• Compound Name: 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran
• PubChem CID: 167419571
• Molecular Formula: C44H30O
• Molecular Weight: 587.80 g/mol
• Exact Mass: 587.31
• IUPAC Name: 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3cccc4c3oc3ccc(-c5cccc6ccccc56)cc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C44H30O/c1-2-12-29(13-3-1)26-40-35-18-6-8-20-37(35)41(38-21-9-7-19-36(38)40)28-32-16-11-23-39-42-27-31(24-25-43(42)45-44(32)39)34-22-10-15-30-14-4-5-17-33(30)34/h1-25,27H,26,28H2/i1D,2D,3D,6D,7D,8D,9D,12D,13D,18D,19D,20D,21D
• InChIKey: DZPAPPPEPCBFKS-BXTJIBEISA-N
• XLogP: 11.89
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.80
LogP ≤ 5	11.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran?

The IUPAC name of 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran (CID 167419571) is 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran.

What is the SMILES notation for 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran?

The canonical SMILES for 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3cccc4c3oc3ccc(-c5cccc6ccccc56)cc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran?

The InChIKey is DZPAPPPEPCBFKS-BXTJIBEISA-N. The full InChI is InChI=1S/C44H30O/c1-2-12-29(13-3-1)26-40-35-18-6-8-20-37(35)41(38-21-9-7-19-36(38)40)28-32-16-11-23-39-42-27-31(24-25-43(42)45-44(32)39)34-22-10-15-30-14-4-5-17-33(30)34/h1-25,27H,26,28H2/i1D,2D,3D,6D,7D,8D,9D,12D,13D,18D,19D,20D,21D.

What are the key properties of 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran?

2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran has a molecular weight of 587.80 g/mol, XLogP of 11.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-1-yl-6-[[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]methyl]dibenzofuran is sourced from PubChem (CID 167419571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).