1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene

C46H30 — CID 155641581

About 1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene

1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene (PubChem CID 155641581) has the molecular formula C46H30 and a molecular weight of 589.79 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene
• PubChem CID: 155641581
• Molecular Formula: C46H30
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.28
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4ccccc4)c3)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
• InChI: InChI=1S/C46H30/c1-2-11-31(12-3-1)36-17-10-18-39(28-36)46-42-20-9-8-19-41(42)45(40-24-22-33-14-5-7-16-35(33)29-40)43-26-25-38(30-44(43)46)37-23-21-32-13-4-6-15-34(32)27-37/h1-30H/i8D,9D,19D,20D,25D,26D,30D
• InChIKey: LLOVJSPOYNDRMH-JTMVDHJPSA-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	589.79
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-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene (CID 155641581) is 1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4ccccc4)c3)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].

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

The InChIKey is LLOVJSPOYNDRMH-JTMVDHJPSA-N. The full InChI is InChI=1S/C46H30/c1-2-11-31(12-3-1)36-17-10-18-39(28-36)46-42-20-9-8-19-41(42)45(40-24-22-33-14-5-7-16-35(33)29-40)43-26-25-38(30-44(43)46)37-23-21-32-13-4-6-15-34(32)27-37/h1-30H/i8D,9D,19D,20D,25D,26D,30D.

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

1,2,3,4,5,6,8-heptadeuterio-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene has a molecular weight of 589.79 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-7,10-dinaphthalen-2-yl-9-(3-phenylphenyl)anthracene is sourced from PubChem (CID 155641581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).