4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine

C55H34N2 — CID 130355554

About 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine

4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine (PubChem CID 130355554) has the molecular formula C55H34N2 and a molecular weight of 722.89 g/mol. Its IUPAC name is 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
• PubChem CID: 130355554
• Molecular Formula: C55H34N2
• Molecular Weight: 722.89 g/mol
• Exact Mass: 722.27
• IUPAC Name: 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
• SMILES: c1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C55H34N2/c1-2-14-38(15-3-1)54-56-51(34-52(57-54)40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)37-28-25-36(26-29-37)43-20-12-24-50-53(43)46-19-8-11-23-49(46)55(50)47-21-9-6-17-44(47)45-18-7-10-22-48(45)55/h1-34H
• InChIKey: SPOGZBOACXOWSZ-UHFFFAOYSA-N
• XLogP: 13.79
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.89
LogP ≤ 5	13.79
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-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine?

The IUPAC name of 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine (CID 130355554) is 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine.

What is the SMILES notation for 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine?

The canonical SMILES for 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine is c1ccc(-c2nc(-c3ccc(-c4cccc5c4-c4ccccc4C54c5ccccc5-c5ccccc54)cc3)cc(-c3ccc4c(ccc5ccccc54)c3)n2)cc1.

What is the InChIKey of 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine?

The InChIKey is SPOGZBOACXOWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H34N2/c1-2-14-38(15-3-1)54-56-51(34-52(57-54)40-31-32-42-39(33-40)30-27-35-13-4-5-16-41(35)42)37-28-25-36(26-29-37)43-20-12-24-50-53(43)46-19-8-11-23-49(46)55(50)47-21-9-6-17-44(47)45-18-7-10-22-48(45)55/h1-34H.

What are the key properties of 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine?

4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine has a molecular weight of 722.89 g/mol, XLogP of 13.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenanthren-2-yl-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine is sourced from PubChem (CID 130355554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).