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

C42H26O — CID 167406585

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

1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 167406585) has the molecular formula C42H26O and a molecular weight of 553.71 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 167406585
• Molecular Formula: C42H26O
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5cccc(-c6cccc7ccccc67)c5)c5ccccc45)c32)c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-16-30-27(12-1)13-10-22-31(30)28-14-9-15-29(26-28)40-32-17-3-5-19-34(32)41(35-20-6-4-18-33(35)40)37-23-11-25-39-42(37)36-21-7-8-24-38(36)43-39/h1-26H/i7D,8D,11D,21D,23D,24D,25D
• InChIKey: AALLLYBFFWLFTC-DMMRJBGCSA-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	553.71
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 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran (CID 167406585) is 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5cccc(-c6cccc7ccccc67)c5)c5ccccc45)c32)c1[2H].

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

The InChIKey is AALLLYBFFWLFTC-DMMRJBGCSA-N. The full InChI is InChI=1S/C42H26O/c1-2-16-30-27(12-1)13-10-22-31(30)28-14-9-15-29(26-28)40-32-17-3-5-19-34(32)41(35-20-6-4-18-33(35)40)37-23-11-25-39-42(37)36-21-7-8-24-38(36)43-39/h1-26H/i7D,8D,11D,21D,23D,24D,25D.

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

1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 553.71 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 1,2,3,4,6,7,8-heptadeuterio-9-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167406585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).