2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine

C52H37NO — CID 59195459

About 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine

2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine (PubChem CID 59195459) has the molecular formula C52H37NO and a molecular weight of 691.87 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine.

Molecular Properties

• Compound Name: 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine
• PubChem CID: 59195459
• Molecular Formula: C52H37NO
• Molecular Weight: 691.87 g/mol
• Exact Mass: 691.29
• IUPAC Name: 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine
• SMILES: CN1c2ccccc2Oc2ccc(-c3c4ccccc4c(-c4cccc5c4-c4ccccc4C5(C)C)c4cc(-c5cccc6ccccc56)ccc34)cc21
• InChI: InChI=1S/C52H37NO/c1-52(2)43-22-9-8-19-40(43)51-41(21-13-23-44(51)52)50-38-18-7-6-17-37(38)49(34-27-29-48-46(31-34)53(3)45-24-10-11-25-47(45)54-48)39-28-26-33(30-42(39)50)36-20-12-15-32-14-4-5-16-35(32)36/h4-31H,1-3H3
• InChIKey: WYAMSHDYDOYBEY-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.87
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine?

The IUPAC name of 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine (CID 59195459) is 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine.

What is the SMILES notation for 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine?

The canonical SMILES for 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine is CN1c2ccccc2Oc2ccc(-c3c4ccccc4c(-c4cccc5c4-c4ccccc4C5(C)C)c4cc(-c5cccc6ccccc56)ccc34)cc21.

What is the InChIKey of 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine?

The InChIKey is WYAMSHDYDOYBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37NO/c1-52(2)43-22-9-8-19-40(43)51-41(21-13-23-44(51)52)50-38-18-7-6-17-37(38)49(34-27-29-48-46(31-34)53(3)45-24-10-11-25-47(45)54-48)39-28-26-33(30-42(39)50)36-20-12-15-32-14-4-5-16-35(32)36/h4-31H,1-3H3.

What are the key properties of 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine?

2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine has a molecular weight of 691.87 g/mol, XLogP of 14.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-(9,9-dimethylfluoren-4-yl)-3-naphthalen-1-ylanthracen-9-yl]-10-methylphenoxazine is sourced from PubChem (CID 59195459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).