3-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 167419075

About 3-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

3-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 167419075) has the molecular formula C53H34O and a molecular weight of 699.93 g/mol. Its IUPAC name is 3-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: 3-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: 167419075
• Molecular Formula: C53H34O
• Molecular Weight: 699.93 g/mol
• Exact Mass: 699.34
• IUPAC Name: 3-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(-c5cccc6c5oc5cc(-c7cccc8ccccc78)ccc56)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C53H34O/c1-2-12-34(13-3-1)30-50-44-17-6-8-19-47(44)52(48-20-9-7-18-45(48)50)40-27-25-36-31-38(26-24-37(36)32-40)43-22-11-23-49-46-29-28-39(33-51(46)54-53(43)49)42-21-10-15-35-14-4-5-16-41(35)42/h1-29,31-33H,30H2/i1D,2D,3D,6D,7D,8D,9D,12D,13D,17D,18D,19D,20D
• InChIKey: GWAGIJHQVGSDRE-QWYGDSSJSA-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 3-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 3-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 167419075) is 3-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 3-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 3-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(-c5cccc6c5oc5cc(-c7cccc8ccccc78)ccc56)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

What are the key properties of 3-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?

3-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 3-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 167419075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).