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

C41H28 — CID 167420431

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

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene (PubChem CID 167420431) has the molecular formula C41H28 and a molecular weight of 528.72 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene
• PubChem CID: 167420431
• Molecular Formula: C41H28
• Molecular Weight: 528.72 g/mol
• Exact Mass: 528.27
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H]
• InChI: InChI=1S/C41H28/c1-2-12-32-27-33(25-24-29(32)10-1)30-22-20-28(21-23-30)26-40-35-15-5-7-17-38(35)41(39-18-8-6-16-36(39)40)37-19-9-13-31-11-3-4-14-34(31)37/h1-25,27H,26H2/i5D,6D,7D,8D,15D,16D,17D,18D
• InChIKey: BXJPYHQDLXDOEN-IQXBNGSTSA-N
• XLogP: 11.22
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.72
LogP ≤ 5	11.22
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 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene (CID 167420431) is 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(Cc3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H].

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

The InChIKey is BXJPYHQDLXDOEN-IQXBNGSTSA-N. The full InChI is InChI=1S/C41H28/c1-2-12-32-27-33(25-24-29(32)10-1)30-22-20-28(21-23-30)26-40-35-15-5-7-17-38(35)41(39-18-8-6-16-36(39)40)37-19-9-13-31-11-3-4-14-34(31)37/h1-25,27H,26H2/i5D,6D,7D,8D,15D,16D,17D,18D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene has a molecular weight of 528.72 g/mol, XLogP of 11.22, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-naphthalen-1-yl-10-[(4-naphthalen-2-ylphenyl)methyl]anthracene is sourced from PubChem (CID 167420431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).