4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran

C48H30O — CID 164737873

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

4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 164737873) has the molecular formula C48H30O and a molecular weight of 631.82 g/mol. Its IUPAC name is 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 164737873
• Molecular Formula: C48H30O
• Molecular Weight: 631.82 g/mol
• Exact Mass: 631.29
• IUPAC Name: 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(-c4c5ccccc5c(-c5c([2H])c([2H])c(-c6ccc7ccccc7c6)c([2H])c5[2H])c5ccccc45)cccc23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-13-33(14-3-1)37-20-10-21-42-43-22-11-23-44(48(43)49-47(37)42)46-40-18-8-6-16-38(40)45(39-17-7-9-19-41(39)46)34-27-24-32(25-28-34)36-29-26-31-12-4-5-15-35(31)30-36/h1-30H/i1D,2D,3D,13D,14D,24D,25D,27D,28D
• InChIKey: FJGINKYCQPWOCV-ITIXENOWSA-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	631.82
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 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran (CID 164737873) is 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc3c2oc2c(-c4c5ccccc5c(-c5c([2H])c([2H])c(-c6ccc7ccccc7c6)c([2H])c5[2H])c5ccccc45)cccc23)c([2H])c1[2H].

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

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

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

4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 631.82 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 4-(2,3,4,5,6-pentadeuteriophenyl)-6-[10-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 164737873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).