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

C36H22O — CID 153436594

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

3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (PubChem CID 153436594) has the molecular formula C36H22O and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
• PubChem CID: 153436594
• Molecular Formula: C36H22O
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.22
• IUPAC Name: 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
• InChI: InChI=1S/C36H22O/c1-2-10-24-21-25(18-17-23(24)9-1)35-29-12-3-5-14-31(29)36(32-15-6-4-13-30(32)35)26-19-20-28-27-11-7-8-16-33(27)37-34(28)22-26/h1-22H/i3D,4D,5D,6D,12D,13D,14D,15D
• InChIKey: UMNDSNUHPURQRA-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 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran?

The IUPAC name of 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran (CID 153436594) is 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran.

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

The canonical SMILES for 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].

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

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

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

3-(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 3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 153436594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).