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

C42H26O — CID 167405471

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

1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167405471) has the molecular formula C42H26O and a molecular weight of 561.76 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 167405471
• Molecular Formula: C42H26O
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5ccc(-c6cccc7ccccc67)cc5)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c32)c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-31-27(10-1)11-9-18-32(31)28-20-22-29(23-21-28)41-34-14-3-5-16-36(34)42(37-17-6-4-15-35(37)41)30-24-25-40-38(26-30)33-13-7-8-19-39(33)43-40/h1-26H/i3D,4D,5D,6D,7D,8D,13D,14D,15D,16D,17D,19D,24D,25D,26D
• InChIKey: NFPGJUVUYMZUHY-RVOPRONPSA-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	561.76
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 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran (CID 167405471) is 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5ccc(-c6cccc7ccccc67)cc5)c5c([2H])c([2H])c([2H])c([2H])c45)c([2H])c32)c1[2H].

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

The InChIKey is NFPGJUVUYMZUHY-RVOPRONPSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-31-27(10-1)11-9-18-32(31)28-20-22-29(23-21-28)41-34-14-3-5-16-36(34)42(37-17-6-4-15-35(37)41)30-24-25-40-38(26-30)33-13-7-8-19-39(33)43-40/h1-26H/i3D,4D,5D,6D,7D,8D,13D,14D,15D,16D,17D,19D,24D,25D,26D.

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

1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 561.76 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 1,2,3,4,6,7,9-heptadeuterio-8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167405471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).