2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene

C54H34 — CID 58323468

About 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene

2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene (PubChem CID 58323468) has the molecular formula C54H34 and a molecular weight of 682.87 g/mol. Its IUPAC name is 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene
• PubChem CID: 58323468
• Molecular Formula: C54H34
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.27
• IUPAC Name: 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene
• SMILES: c1ccc2cc(-c3ccc4c(-c5cc6ccccc6c6ccccc56)c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c4c3)ccc2c1
• InChI: InChI=1S/C54H34/c1-2-14-39-32-40(29-24-35(39)12-1)41-30-31-50-52(33-41)53(38-27-25-37(26-28-38)44-23-11-16-36-13-3-5-17-43(36)44)48-21-9-10-22-49(48)54(50)51-34-42-15-4-6-18-45(42)46-19-7-8-20-47(46)51/h1-34H
• InChIKey: XATTUGCZUYQMPI-UHFFFAOYSA-N
• XLogP: 15.27
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	15.27
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 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene?

The IUPAC name of 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene (CID 58323468) is 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene.

What is the SMILES notation for 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene?

The canonical SMILES for 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene is c1ccc2cc(-c3ccc4c(-c5cc6ccccc6c6ccccc56)c5ccccc5c(-c5ccc(-c6cccc7ccccc67)cc5)c4c3)ccc2c1.

What is the InChIKey of 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene?

The InChIKey is XATTUGCZUYQMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34/c1-2-14-39-32-40(29-24-35(39)12-1)41-30-31-50-52(33-41)53(38-27-25-37(26-28-38)44-23-11-16-36-13-3-5-17-43(36)44)48-21-9-10-22-49(48)54(50)51-34-42-15-4-6-18-45(42)46-19-7-8-20-47(46)51/h1-34H.

What are the key properties of 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene?

2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene has a molecular weight of 682.87 g/mol, XLogP of 15.27, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-9-(4-naphthalen-1-ylphenyl)-10-phenanthren-9-ylanthracene is sourced from PubChem (CID 58323468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).