7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene

C50H32 — CID 58535955

About 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene

7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene (PubChem CID 58535955) has the molecular formula C50H32 and a molecular weight of 632.81 g/mol. Its IUPAC name is 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene.

Molecular Properties

• Compound Name: 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
• PubChem CID: 58535955
• Molecular Formula: C50H32
• Molecular Weight: 632.81 g/mol
• Exact Mass: 632.25
• IUPAC Name: 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene
• SMILES: c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c2ccc2ccccc23)c1
• InChI: InChI=1S/C50H32/c1-2-14-38-31-39(28-25-33(38)11-1)34-23-26-37(27-24-34)49-46-21-8-7-20-45(46)48(47-30-29-36-13-4-6-19-44(36)50(47)49)41-17-9-16-40(32-41)43-22-10-15-35-12-3-5-18-42(35)43/h1-32H
• InChIKey: GWFZCYOHXGSBJT-UHFFFAOYSA-N
• XLogP: 14.12
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.81
LogP ≤ 5	14.12
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-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?

The IUPAC name of 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene (CID 58535955) is 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene.

What is the SMILES notation for 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?

The canonical SMILES for 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene is c1cc(-c2cccc3ccccc23)cc(-c2c3ccccc3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c3c2ccc2ccccc23)c1.

What is the InChIKey of 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?

The InChIKey is GWFZCYOHXGSBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32/c1-2-14-38-31-39(28-25-33(38)11-1)34-23-26-37(27-24-34)49-46-21-8-7-20-45(46)48(47-30-29-36-13-4-6-19-44(36)50(47)49)41-17-9-16-40(32-41)43-22-10-15-35-12-3-5-18-42(35)43/h1-32H.

What are the key properties of 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene?

7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene has a molecular weight of 632.81 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(3-naphthalen-1-ylphenyl)-12-(4-naphthalen-2-ylphenyl)benzo[a]anthracene is sourced from PubChem (CID 58535955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).