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

C42H26O — CID 170663870

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

1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 170663870) has the molecular formula C42H26O and a molecular weight of 564.78 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 170663870
• Molecular Formula: C42H26O
• Molecular Weight: 564.78 g/mol
• Exact Mass: 564.31
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6ccccc56)c([2H])c([2H])c4c23)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-28(13-3-1)31-21-11-23-38-42(31)37-25-24-29(26-39(37)43-38)40-33-17-6-8-19-35(33)41(36-20-9-7-18-34(36)40)32-22-10-15-27-14-4-5-16-30(27)32/h1-26H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D,25D,26D
• InChIKey: KUTZYEFXPNGIBW-KCJGICJGSA-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	564.78
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 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 170663870) is 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5c6ccccc6c(-c6c([2H])c([2H])c([2H])c7c([2H])c([2H])c([2H])c([2H])c67)c6ccccc56)c([2H])c([2H])c4c23)c([2H])c1[2H].

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

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

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

1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 564.78 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 1,2,4,6,7,8-hexadeuterio-3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 170663870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).