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

C42H26O — CID 166587454

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 166587454) has the molecular formula C42H26O and a molecular weight of 566.79 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 166587454
• Molecular Formula: C42H26O
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.32
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)ccc23)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-27(12-3-1)29-21-23-32-33-24-22-30(26-40(33)43-39(32)25-29)41-35-16-6-8-18-37(35)42(38-19-9-7-17-36(38)41)34-20-10-14-28-13-4-5-15-31(28)34/h1-26H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: XWFWWIWEDYXFMQ-LODXIBBESA-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	566.79
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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 166587454) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)oc2cc(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)ccc23)c([2H])c1[2H].

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

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

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 566.79 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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 166587454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).