4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine

C49H34N2 — CID 138600013

About 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine

4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine (PubChem CID 138600013) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine
• PubChem CID: 138600013
• Molecular Formula: C49H34N2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.27
• IUPAC Name: 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cccc4c5ccccc5c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c34)cc21
• InChI: InChI=1S/C49H34N2/c1-49(2)43-23-12-11-20-39(43)40-27-24-33(29-44(40)49)35-21-13-22-41-37-19-10-9-18-36(37)38-26-25-34(28-42(38)47(35)41)46-30-45(31-14-5-3-6-15-31)50-48(51-46)32-16-7-4-8-17-32/h3-30H,1-2H3
• InChIKey: PTLOLBGOAVUCQG-UHFFFAOYSA-N
• XLogP: 12.91
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	12.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine?

The IUPAC name of 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine (CID 138600013) is 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine.

What is the SMILES notation for 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine?

The canonical SMILES for 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine is CC1(C)c2ccccc2-c2ccc(-c3cccc4c5ccccc5c5ccc(-c6cc(-c7ccccc7)nc(-c7ccccc7)n6)cc5c34)cc21.

What is the InChIKey of 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine?

The InChIKey is PTLOLBGOAVUCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-49(2)43-23-12-11-20-39(43)40-27-24-33(29-44(40)49)35-21-13-22-41-37-19-10-9-18-36(37)38-26-25-34(28-42(38)47(35)41)46-30-45(31-14-5-3-6-15-31)50-48(51-46)32-16-7-4-8-17-32/h3-30H,1-2H3.

What are the key properties of 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine?

4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine has a molecular weight of 650.83 g/mol, XLogP of 12.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[12-(9,9-dimethylfluoren-2-yl)triphenylen-2-yl]-2,6-diphenylpyrimidine is sourced from PubChem (CID 138600013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).