2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene

C52H40 — CID 58965769

About 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene

2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene (PubChem CID 58965769) has the molecular formula C52H40 and a molecular weight of 664.89 g/mol. Its IUPAC name is 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene.

Molecular Properties

• Compound Name: 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene
• PubChem CID: 58965769
• Molecular Formula: C52H40
• Molecular Weight: 664.89 g/mol
• Exact Mass: 664.31
• IUPAC Name: 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene
• SMILES: CC(C)(C)c1ccc2c(-c3ccccc3-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1
• InChI: InChI=1S/C52H40/c1-52(2,3)43-29-30-48-49(34-43)50(42-28-27-36-17-7-8-18-37(36)33-42)46-25-11-12-26-47(46)51(48)45-24-10-9-23-44(45)41-22-14-21-40(32-41)39-20-13-19-38(31-39)35-15-5-4-6-16-35/h4-34H,1-3H3
• InChIKey: TYUZWYJPILBCEZ-UHFFFAOYSA-N
• XLogP: 14.78
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.89
LogP ≤ 5	14.78
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 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene?

The IUPAC name of 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene (CID 58965769) is 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene.

What is the SMILES notation for 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene?

The canonical SMILES for 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene is CC(C)(C)c1ccc2c(-c3ccccc3-c3cccc(-c4cccc(-c5ccccc5)c4)c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.

What is the InChIKey of 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene?

The InChIKey is TYUZWYJPILBCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40/c1-52(2,3)43-29-30-48-49(34-43)50(42-28-27-36-17-7-8-18-37(36)33-42)46-25-11-12-26-47(46)51(48)45-24-10-9-23-44(45)41-22-14-21-40(32-41)39-20-13-19-38(31-39)35-15-5-4-6-16-35/h4-34H,1-3H3.

What are the key properties of 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene?

2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene has a molecular weight of 664.89 g/mol, XLogP of 14.78, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-9-naphthalen-2-yl-10-[2-[3-(3-phenylphenyl)phenyl]phenyl]anthracene is sourced from PubChem (CID 58965769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).