9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene

C55H44 — CID 140808444

About 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene

9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene (PubChem CID 140808444) has the molecular formula C55H44 and a molecular weight of 704.96 g/mol. Its IUPAC name is 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene.

Molecular Properties

• Compound Name: 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene
• PubChem CID: 140808444
• Molecular Formula: C55H44
• Molecular Weight: 704.96 g/mol
• Exact Mass: 704.34
• IUPAC Name: 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4c5ccccc5c(-c5ccccc5-c5ccc6ccccc6c5)c5ccccc45)ccc2-3)cc1
• InChI: InChI=1S/C55H44/c1-54(2,3)41-28-24-36(25-29-41)38-26-30-43-44-31-27-40(34-51(44)55(4,5)50(43)33-38)52-46-18-10-12-20-48(46)53(49-21-13-11-19-47(49)52)45-17-9-8-16-42(45)39-23-22-35-14-6-7-15-37(35)32-39/h6-34H,1-5H3
• InChIKey: LVHMZHUCWSODNB-UHFFFAOYSA-N
• XLogP: 15.42
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.96
LogP ≤ 5	15.42
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 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene?

The IUPAC name of 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene (CID 140808444) is 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene.

What is the SMILES notation for 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene?

The canonical SMILES for 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene is CC(C)(C)c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4c5ccccc5c(-c5ccccc5-c5ccc6ccccc6c5)c5ccccc45)ccc2-3)cc1.

What is the InChIKey of 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene?

The InChIKey is LVHMZHUCWSODNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H44/c1-54(2,3)41-28-24-36(25-29-41)38-26-30-43-44-31-27-40(34-51(44)55(4,5)50(43)33-38)52-46-18-10-12-20-48(46)53(49-21-13-11-19-47(49)52)45-17-9-8-16-42(45)39-23-22-35-14-6-7-15-37(35)32-39/h6-34H,1-5H3.

What are the key properties of 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene?

9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene has a molecular weight of 704.96 g/mol, XLogP of 15.42, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[7-(4-tert-butylphenyl)-9,9-dimethylfluoren-2-yl]-10-(2-naphthalen-2-ylphenyl)anthracene is sourced from PubChem (CID 140808444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).