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

C42H26O — CID 170664107

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

3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 170664107) has the molecular formula C42H26O and a molecular weight of 558.74 g/mol. Its IUPAC name is 3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 170664107
• Molecular Formula: C42H26O
• Molecular Weight: 558.74 g/mol
• Exact Mass: 558.27
• IUPAC Name: 3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc3c(cc2-c2c4ccccc4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4ccccc24)oc2ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-13-28(14-3-1)36-25-37-30-18-10-11-24-39(30)43-40(37)26-38(36)42-34-21-8-6-19-32(34)41(33-20-7-9-22-35(33)42)31-23-12-16-27-15-4-5-17-29(27)31/h1-26H/i1D,2D,3D,4D,5D,12D,13D,14D,15D,16D,17D,23D
• InChIKey: JNFQRXWYGDZKBQ-VDDRHIMSSA-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	558.74
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-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 170664107) is 3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cc3c(cc2-c2c4ccccc4c(-c4c([2H])c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c45)c4ccccc24)oc2ccccc23)c([2H])c1[2H].

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

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

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

3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 558.74 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-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-2-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 170664107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).