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

C48H30O — CID 167406530

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

1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167406530) has the molecular formula C48H30O and a molecular weight of 633.83 g/mol. Its IUPAC name is 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167406530
• Molecular Formula: C48H30O
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.30
• IUPAC Name: 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c(-c5c6ccccc6c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc56)c([2H])c([2H])c([2H])c4c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-14-32(15-3-1)37-26-13-29-44-47(37)43-28-12-27-42(48(43)49-44)46-40-23-8-6-21-38(40)45(39-22-7-9-24-41(39)46)34-19-10-18-33(30-34)36-25-11-17-31-16-4-5-20-35(31)36/h1-30H/i1D,2D,3D,12D,13D,14D,15D,26D,27D,28D,29D
• InChIKey: RSLBFBUDCWRNJH-NSRPOVFKSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	13.71
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 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167406530) is 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c(-c5c6ccccc6c(-c6cccc(-c7cccc8ccccc78)c6)c6ccccc56)c([2H])c([2H])c([2H])c4c23)c([2H])c1[2H].

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

The InChIKey is RSLBFBUDCWRNJH-NSRPOVFKSA-N. The full InChI is InChI=1S/C48H30O/c1-2-14-32(15-3-1)37-26-13-29-44-47(37)43-28-12-27-42(48(43)49-44)46-40-23-8-6-21-38(40)45(39-22-7-9-24-41(39)46)34-19-10-18-33(30-34)36-25-11-17-31-16-4-5-20-35(31)36/h1-30H/i1D,2D,3D,12D,13D,14D,15D,26D,27D,28D,29D.

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

1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 633.83 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,6,7,8-hexadeuterio-4-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167406530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).