7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene

C51H42 — CID 171415316

About 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene

7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene (PubChem CID 171415316) has the molecular formula C51H42 and a molecular weight of 659.93 g/mol. Its IUPAC name is 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene.

Molecular Properties

• Compound Name: 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene
• PubChem CID: 171415316
• Molecular Formula: C51H42
• Molecular Weight: 659.93 g/mol
• Exact Mass: 659.36
• IUPAC Name: 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4cc(C(C)C)ccc4c4ccc(-c5ccc6c(CC)cc(CC)cc6c5)cc34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C51H42/c1-5-33-26-34(6-2)41-23-21-37(29-39(41)27-33)38-22-25-43-42-24-20-36(32(3)4)28-40(42)31-49(48(43)30-38)51-46-18-12-10-16-44(46)50(35-14-8-7-9-15-35)45-17-11-13-19-47(45)51/h7-32H,5-6H2,1-4H3/i7D,8D,9D,14D,15D
• InChIKey: QWZLQASLGSEZHW-CFPNEJFESA-N
• XLogP: 14.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.93
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene?

The IUPAC name of 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene (CID 171415316) is 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene.

What is the SMILES notation for 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene?

The canonical SMILES for 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cc4cc(C(C)C)ccc4c4ccc(-c5ccc6c(CC)cc(CC)cc6c5)cc34)c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene?

The InChIKey is QWZLQASLGSEZHW-CFPNEJFESA-N. The full InChI is InChI=1S/C51H42/c1-5-33-26-34(6-2)41-23-21-37(29-39(41)27-33)38-22-25-43-42-24-20-36(32(3)4)28-40(42)31-49(48(43)30-38)51-46-18-12-10-16-44(46)50(35-14-8-7-9-15-35)45-17-11-13-19-47(45)51/h7-32H,5-6H2,1-4H3/i7D,8D,9D,14D,15D.

What are the key properties of 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene?

7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene has a molecular weight of 659.93 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene is sourced from PubChem (CID 171415316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).