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

C46H30 — CID 155641522

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

1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 155641522) has the molecular formula C46H30 and a molecular weight of 594.82 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 155641522
• Molecular Formula: C46H30
• Molecular Weight: 594.82 g/mol
• Exact Mass: 594.31
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4ccc(-c5ccc6ccccc6c5)cc4)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccccc45)c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-2-11-31(12-3-1)38-27-28-43-44(30-38)46(40-20-10-16-34-14-6-7-17-39(34)40)42-19-9-8-18-41(42)45(43)35-24-21-33(22-25-35)37-26-23-32-13-4-5-15-36(32)29-37/h1-30H/i1D,2D,3D,8D,9D,11D,12D,18D,19D,27D,28D,30D
• InChIKey: WESCYFCYZBNEDE-MIQDVTHESA-N
• XLogP: 12.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.82
LogP ≤ 5	12.97
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 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 155641522) is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(-c4ccc(-c5ccc6ccccc6c5)cc4)c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccccc45)c3c2[2H])c([2H])c1[2H].

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

The InChIKey is WESCYFCYZBNEDE-MIQDVTHESA-N. The full InChI is InChI=1S/C46H30/c1-2-11-31(12-3-1)38-27-28-43-44(30-38)46(40-20-10-16-34-14-6-7-17-39(34)40)42-19-9-8-18-41(42)45(43)35-24-21-33(22-25-35)37-26-23-32-13-4-5-15-36(32)29-37/h1-30H/i1D,2D,3D,8D,9D,11D,12D,18D,19D,27D,28D,30D.

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

1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 594.82 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)-7-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 155641522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).