2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine

C48H35NO — CID 59194851

About 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine

2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine (PubChem CID 59194851) has the molecular formula C48H35NO and a molecular weight of 641.81 g/mol. Its IUPAC name is 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine.

Molecular Properties

• Compound Name: 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine
• PubChem CID: 59194851
• Molecular Formula: C48H35NO
• Molecular Weight: 641.81 g/mol
• Exact Mass: 641.27
• IUPAC Name: 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine
• SMILES: CN1c2ccccc2Oc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccccc5)ccc34)cc21
• InChI: InChI=1S/C48H35NO/c1-48(2)40-18-10-9-15-34(40)35-24-22-32(28-41(35)48)47-37-17-8-7-16-36(37)46(38-25-21-31(27-39(38)47)30-13-5-4-6-14-30)33-23-26-45-43(29-33)49(3)42-19-11-12-20-44(42)50-45/h4-29H,1-3H3
• InChIKey: RNOAUBRBTZVZIT-UHFFFAOYSA-N
• XLogP: 13.17
• TPSA: 12.47 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.81
LogP ≤ 5	13.17
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-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine?

The IUPAC name of 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine (CID 59194851) is 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine.

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

The canonical SMILES for 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine is CN1c2ccccc2Oc2ccc(-c3c4ccccc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cc(-c5ccccc5)ccc34)cc21.

What is the InChIKey of 2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine?

The InChIKey is RNOAUBRBTZVZIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35NO/c1-48(2)40-18-10-9-15-34(40)35-24-22-32(28-41(35)48)47-37-17-8-7-16-36(37)46(38-25-21-31(27-39(38)47)30-13-5-4-6-14-30)33-23-26-45-43(29-33)49(3)42-19-11-12-20-44(42)50-45/h4-29H,1-3H3.

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

2-[10-(9,9-dimethylfluoren-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine has a molecular weight of 641.81 g/mol, XLogP of 13.17, 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-2-yl)-3-phenylanthracen-9-yl]-10-methylphenoxazine is sourced from PubChem (CID 59194851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).