4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine

C62H42N2 — CID 146495333

About 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine

4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine (PubChem CID 146495333) has the molecular formula C62H42N2 and a molecular weight of 815.03 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine
• PubChem CID: 146495333
• Molecular Formula: C62H42N2
• Molecular Weight: 815.03 g/mol
• Exact Mass: 814.33
• IUPAC Name: 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine
• SMILES: CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6c7ccccc7c7ccccc7c6c5)n4)c3)cc21
• InChI: InChI=1S/C62H42N2/c1-61(2)54-29-14-15-30-55(54)62(52-27-12-10-25-49(52)50-26-11-13-28-53(50)62)56-34-32-41(37-57(56)61)40-19-16-20-42(35-40)59-38-58(39-17-4-3-5-18-39)63-60(64-59)43-31-33-48-46-23-7-6-21-44(46)45-22-8-9-24-47(45)51(48)36-43/h3-38H,1-2H3
• InChIKey: HTWFLEAUAVVQAY-UHFFFAOYSA-N
• XLogP: 15.61
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.03
LogP ≤ 5	15.61
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-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine?

The IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine (CID 146495333) is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine.

What is the SMILES notation for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine?

The canonical SMILES for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc6c7ccccc7c7ccccc7c6c5)n4)c3)cc21.

What is the InChIKey of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine?

The InChIKey is HTWFLEAUAVVQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H42N2/c1-61(2)54-29-14-15-30-55(54)62(52-27-12-10-25-49(52)50-26-11-13-28-53(50)62)56-34-32-41(37-57(56)61)40-19-16-20-42(35-40)59-38-58(39-17-4-3-5-18-39)63-60(64-59)43-31-33-48-46-23-7-6-21-44(46)45-22-8-9-24-47(45)51(48)36-43/h3-38H,1-2H3.

What are the key properties of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine?

4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine has a molecular weight of 815.03 g/mol, XLogP of 15.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine is sourced from PubChem (CID 146495333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).