9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene

C₄₀H₂₆ — CID 176726854

About 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene

9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene (PubChem CID 176726854) has the molecular formula C₄₀H₂₆ and a molecular weight of 507.65 g/mol. Its IUPAC name is 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene.

Molecular Properties

• Compound Name: 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
• PubChem CID: 176726854
• Molecular Formula: C₄₀H₂₆
• Molecular Weight: 507.65 g/mol
• Exact Mass: 507.21
• IUPAC Name: 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene
• SMILES: [2H]c1cccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc6ccccc6c5)cccc34)c3ccccc23)c1
• InChI: InChI=1S/C40H26/c1-2-13-28(14-3-1)39-35-16-6-8-18-37(35)40(38-19-9-7-17-36(38)39)34-23-11-21-32-31(20-10-22-33(32)34)30-25-24-27-12-4-5-15-29(27)26-30/h1-26H/i2D
• InChIKey: CEAKSDJPFOXOFY-VMNATFBRSA-N
• XLogP: 11.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.65
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?

The IUPAC name of 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene (CID 176726854) is 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene.

What is the SMILES notation for 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?

The canonical SMILES for 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene is [2H]c1cccc(-c2c3ccccc3c(-c3cccc4c(-c5ccc6ccccc6c5)cccc34)c3ccccc23)c1.

What is the InChIKey of 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?

The InChIKey is CEAKSDJPFOXOFY-VMNATFBRSA-N. The full InChI is InChI=1S/C40H26/c1-2-13-28(14-3-1)39-35-16-6-8-18-37(35)40(38-19-9-7-17-36(38)39)34-23-11-21-32-31(20-10-22-33(32)34)30-25-24-27-12-4-5-15-29(27)26-30/h1-26H/i2D.

What are the key properties of 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene?

9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene has a molecular weight of 507.65 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3-deuteriophenyl)-10-(5-naphthalen-2-ylnaphthalen-1-yl)anthracene is sourced from PubChem (CID 176726854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176726854 — identifiers, structure, computed properties (public domain)

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