1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene

C36H24 — CID 166587941

About 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene (PubChem CID 166587941) has the molecular formula C36H24 and a molecular weight of 473.69 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
• PubChem CID: 166587941
• Molecular Formula: C36H24
• Molecular Weight: 473.69 g/mol
• Exact Mass: 473.29
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4cccc5ccccc45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C36H24/c1-2-12-27(13-3-1)35-31-16-6-8-18-33(31)36(34-19-9-7-17-32(34)35)28-23-21-26(22-24-28)30-20-10-14-25-11-4-5-15-29(25)30/h1-24H/i1D,2D,3D,6D,7D,8D,9D,12D,13D,16D,17D,18D,19D,21D,22D,23D,24D
• InChIKey: BQFHCTCOPCCUMX-NLSVAHPHSA-N
• XLogP: 10.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.69
LogP ≤ 5	10.15
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-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene (CID 166587941) is 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4cccc5ccccc45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is BQFHCTCOPCCUMX-NLSVAHPHSA-N. The full InChI is InChI=1S/C36H24/c1-2-12-27(13-3-1)35-31-16-6-8-18-33(31)36(34-19-9-7-17-32(34)35)28-23-21-26(22-24-28)30-20-10-14-25-11-4-5-15-29(25)30/h1-24H/i1D,2D,3D,6D,7D,8D,9D,12D,13D,16D,17D,18D,19D,21D,22D,23D,24D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene has a molecular weight of 473.69 g/mol, XLogP of 10.15, 3 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-(2,3,4,5,6-pentadeuteriophenyl)-10-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene is sourced from PubChem (CID 166587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).