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

C53H34O — CID 167419358

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

1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran (PubChem CID 167419358) has the molecular formula C53H34O and a molecular weight of 699.93 g/mol. Its IUPAC name is 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran
• PubChem CID: 167419358
• Molecular Formula: C53H34O
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.34
• IUPAC Name: 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5cccc6c5oc5cccc(-c7cccc8ccccc78)c56)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C53H34O/c1-2-13-34(14-3-1)31-49-43-18-6-8-20-45(43)51(46-21-9-7-19-44(46)49)39-30-28-36-32-38(29-27-37(36)33-39)41-22-11-25-48-52-47(24-12-26-50(52)54-53(41)48)42-23-10-16-35-15-4-5-17-40(35)42/h1-30,32-33H,31H2/i1D,2D,3D,6D,7D,8D,9D,13D,14D,18D,19D,20D,21D
• InChIKey: OAFKHMRJSXIISE-YGUGWDIWSA-N
• XLogP: 14.79
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.93
LogP ≤ 5	14.79
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 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran?

The IUPAC name of 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran (CID 167419358) is 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran.

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

The canonical SMILES for 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5cccc6c5oc5cccc(-c7cccc8ccccc78)c56)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is OAFKHMRJSXIISE-YGUGWDIWSA-N. The full InChI is InChI=1S/C53H34O/c1-2-13-34(14-3-1)31-49-43-18-6-8-20-45(43)51(46-21-9-7-19-44(46)49)39-30-28-36-32-38(29-27-37(36)33-39)41-22-11-25-48-52-47(24-12-26-50(52)54-53(41)48)42-23-10-16-35-15-4-5-17-40(35)42/h1-30,32-33H,31H2/i1D,2D,3D,6D,7D,8D,9D,13D,14D,18D,19D,20D,21D.

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

1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran has a molecular weight of 699.93 g/mol, XLogP of 14.79, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-1-yl-6-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-2-yl]dibenzofuran is sourced from PubChem (CID 167419358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).