10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene

C58H40 — CID 143060198

About 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene

10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene (PubChem CID 143060198) has the molecular formula C58H40 and a molecular weight of 736.96 g/mol. Its IUPAC name is 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene.

Molecular Properties

• Compound Name: 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene
• PubChem CID: 143060198
• Molecular Formula: C58H40
• Molecular Weight: 736.96 g/mol
• Exact Mass: 736.31
• IUPAC Name: 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene
• SMILES: C1=CC(c2c3ccccc3c(-c3cccc(-c4cccc5ccccc45)c3)c3cc(-c4ccccc4-c4ccccc4)ccc23)=CC(c2cccc3ccccc23)C1
• InChI: InChI=1S/C58H40/c1-2-16-39(17-3-1)47-28-8-9-29-50(47)44-34-35-55-56(38-44)58(46-25-13-23-43(37-46)52-33-15-21-41-19-5-7-27-49(41)52)54-31-11-10-30-53(54)57(55)45-24-12-22-42(36-45)51-32-14-20-40-18-4-6-26-48(40)51/h1-21,23-38,42H,22H2
• InChIKey: XJVIFMKUVQJKLQ-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 0.00 Ų
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.96
LogP ≤ 5	16.09
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 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene?

The IUPAC name of 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene (CID 143060198) is 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene.

What is the SMILES notation for 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene?

The canonical SMILES for 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene is C1=CC(c2c3ccccc3c(-c3cccc(-c4cccc5ccccc45)c3)c3cc(-c4ccccc4-c4ccccc4)ccc23)=CC(c2cccc3ccccc23)C1.

What is the InChIKey of 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene?

The InChIKey is XJVIFMKUVQJKLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40/c1-2-16-39(17-3-1)47-28-8-9-29-50(47)44-34-35-55-56(38-44)58(46-25-13-23-43(37-46)52-33-15-21-41-19-5-7-27-49(41)52)54-31-11-10-30-53(54)57(55)45-24-12-22-42(36-45)51-32-14-20-40-18-4-6-26-48(40)51/h1-21,23-38,42H,22H2.

What are the key properties of 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene?

10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene has a molecular weight of 736.96 g/mol, XLogP of 16.09, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-naphthalen-1-ylcyclohexa-1,5-dien-1-yl)-9-(3-naphthalen-1-ylphenyl)-2-(2-phenylphenyl)anthracene is sourced from PubChem (CID 143060198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).