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

C42H26O — CID 165169616

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

1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (PubChem CID 165169616) has the molecular formula C42H26O and a molecular weight of 559.75 g/mol. Its IUPAC name is 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 165169616
• Molecular Formula: C42H26O
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.28
• IUPAC Name: 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5cccc(-c6cccc7ccccc67)c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-13-28(14-3-1)40-33-17-6-8-19-35(33)41(36-20-9-7-18-34(36)40)29-24-25-38-37(26-29)42-32(22-11-23-39(42)43-38)31-21-10-15-27-12-4-5-16-30(27)31/h1-26H/i1D,2D,3D,6D,7D,8D,9D,13D,14D,17D,18D,19D,20D
• InChIKey: PCJIUWYCUMKGHL-ZKHBCGDASA-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	559.75
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 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (CID 165169616) is 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5cccc(-c6cccc7ccccc67)c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 559.75 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 1-naphthalen-1-yl-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 165169616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).