4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine

C55H36N2O — CID 155443455

About 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine

4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine (PubChem CID 155443455) has the molecular formula C55H36N2O and a molecular weight of 740.91 g/mol. Its IUPAC name is 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
• PubChem CID: 155443455
• Molecular Formula: C55H36N2O
• Molecular Weight: 740.91 g/mol
• Exact Mass: 740.28
• IUPAC Name: 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
• SMILES: C1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccc8c(ccc9ccccc98)c7)n6)c5)cccc43)C2C=C1
• InChI: InChI=1S/C55H36N2O/c1-2-15-36(16-3-1)50-34-51(39-30-31-42-38(32-39)29-28-35-14-4-5-19-41(35)42)57-54(56-50)40-18-12-17-37(33-40)43-22-13-26-49-53(43)58-52-27-11-10-25-48(52)55(49)46-23-8-6-20-44(46)45-21-7-9-24-47(45)55/h1-34,44,46H
• InChIKey: LGHBBJHHUIKTFU-UHFFFAOYSA-N
• XLogP: 13.73
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.91
LogP ≤ 5	13.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?

The IUPAC name of 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine (CID 155443455) is 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine.

What is the SMILES notation for 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?

The canonical SMILES for 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine is C1=CC2c3ccccc3C3(c4ccccc4Oc4c(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccc8c(ccc9ccccc98)c7)n6)c5)cccc43)C2C=C1.

What is the InChIKey of 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?

The InChIKey is LGHBBJHHUIKTFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2O/c1-2-15-36(16-3-1)50-34-51(39-30-31-42-38(32-39)29-28-35-14-4-5-19-41(35)42)57-54(56-50)40-18-12-17-37(33-40)43-22-13-26-49-53(43)58-52-27-11-10-25-48(52)55(49)46-23-8-6-20-44(46)45-21-7-9-24-47(45)55/h1-34,44,46H.

What are the key properties of 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine?

4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine has a molecular weight of 740.91 g/mol, XLogP of 13.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenanthren-2-yl-6-phenyl-2-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine is sourced from PubChem (CID 155443455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).