1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran

C36H22O — CID 153436512

About 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran

1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 153436512) has the molecular formula C36H22O and a molecular weight of 478.62 g/mol. Its IUPAC name is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
• PubChem CID: 153436512
• Molecular Formula: C36H22O
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
• InChI: InChI=1S/C36H22O/c1-2-11-24-22-25(21-20-23(24)10-1)34-26-12-3-5-14-28(26)35(29-15-6-4-13-27(29)34)31-17-9-19-33-36(31)30-16-7-8-18-32(30)37-33/h1-22H/i3D,4D,5D,6D,12D,13D,14D,15D
• InChIKey: XXDHMENZGWJEMZ-PMEOXBIHSA-N
• XLogP: 10.38
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	10.38
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-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran?

The IUPAC name of 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (CID 153436512) is 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.

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

The canonical SMILES for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].

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

The InChIKey is XXDHMENZGWJEMZ-PMEOXBIHSA-N. The full InChI is InChI=1S/C36H22O/c1-2-11-24-22-25(21-20-23(24)10-1)34-26-12-3-5-14-28(26)35(29-15-6-4-13-27(29)34)31-17-9-19-33-36(31)30-16-7-8-18-32(30)37-33/h1-22H/i3D,4D,5D,6D,12D,13D,14D,15D.

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

1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran has a molecular weight of 478.62 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 153436512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).