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

C42H26O — CID 170662794

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

4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran (PubChem CID 170662794) has the molecular formula C42H26O and a molecular weight of 551.70 g/mol. Its IUPAC name is 4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
• PubChem CID: 170662794
• Molecular Formula: C42H26O
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.23
• IUPAC Name: 4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4c5ccccc5c(-c5cccc6c5oc5ccccc56)c5ccccc45)ccc3c2)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-22-30-26-31(24-23-29(30)25-28)40-33-14-4-6-16-35(33)41(36-17-7-5-15-34(36)40)38-19-10-18-37-32-13-8-9-20-39(32)43-42(37)38/h1-26H/i1D,2D,3D,11D,12D
• InChIKey: FPKCRWLGFNRJTP-QJJXXHCMSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	12.05
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-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran (CID 170662794) is 4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3cc(-c4c5ccccc5c(-c5cccc6c5oc5ccccc56)c5ccccc45)ccc3c2)c([2H])c1[2H].

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

The InChIKey is FPKCRWLGFNRJTP-QJJXXHCMSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-21-22-30-26-31(24-23-29(30)25-28)40-33-14-4-6-16-35(33)41(36-17-7-5-15-34(36)40)38-19-10-18-37-32-13-8-9-20-39(32)43-42(37)38/h1-26H/i1D,2D,3D,11D,12D.

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

4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran has a molecular weight of 551.70 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[6-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-2-yl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).