9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene

C66H44 — CID 123749528

About 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene

9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene (PubChem CID 123749528) has the molecular formula C66H44 and a molecular weight of 837.08 g/mol. Its IUPAC name is 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene.

Molecular Properties

• Compound Name: 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene
• PubChem CID: 123749528
• Molecular Formula: C66H44
• Molecular Weight: 837.08 g/mol
• Exact Mass: 836.34
• IUPAC Name: 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene
• SMILES: C(=Cc1ccc(-c2cccc3ccccc23)c2ccccc12)c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C66H44/c1-3-16-46(17-4-1)53-42-54(47-18-5-2-6-19-47)44-55(43-53)48-36-38-52(39-37-48)66-63-27-13-11-25-61(63)65(62-26-12-14-28-64(62)66)51-34-31-45(32-35-51)30-33-50-40-41-60(58-24-10-9-23-57(50)58)59-29-15-21-49-20-7-8-22-56(49)59/h1-44H
• InChIKey: PTXWOCKYMMNUKO-UHFFFAOYSA-N
• XLogP: 18.47
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.08
LogP ≤ 5	18.47
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene?

The IUPAC name of 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene (CID 123749528) is 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene.

What is the SMILES notation for 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene?

The canonical SMILES for 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene is C(=Cc1ccc(-c2cccc3ccccc23)c2ccccc12)c1ccc(-c2c3ccccc3c(-c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3ccccc23)cc1.

What is the InChIKey of 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene?

The InChIKey is PTXWOCKYMMNUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44/c1-3-16-46(17-4-1)53-42-54(47-18-5-2-6-19-47)44-55(43-53)48-36-38-52(39-37-48)66-63-27-13-11-25-61(63)65(62-26-12-14-28-64(62)66)51-34-31-45(32-35-51)30-33-50-40-41-60(58-24-10-9-23-57(50)58)59-29-15-21-49-20-7-8-22-56(49)59/h1-44H.

What are the key properties of 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene?

9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene has a molecular weight of 837.08 g/mol, XLogP of 18.47, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene is sourced from PubChem (CID 123749528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).