2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

C70H42N4O2 — CID 123640065

About 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline

2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 123640065) has the molecular formula C70H42N4O2 and a molecular weight of 971.13 g/mol. Its IUPAC name is 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 123640065
• Molecular Formula: C70H42N4O2
• Molecular Weight: 971.13 g/mol
• Exact Mass: 970.33
• IUPAC Name: 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc(-c3cc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)cc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c3)n2)cc1
• InChI: InChI=1S/C70H42N4O2/c1-2-11-47(12-3-1)70-73-62(44-24-22-43(23-25-44)61-31-28-46-27-26-45-17-10-34-71-68(45)69(46)72-61)42-63(74-70)56-38-54(50-15-8-13-48(35-50)52-29-32-66-59(40-52)57-18-4-6-20-64(57)75-66)37-55(39-56)51-16-9-14-49(36-51)53-30-33-67-60(41-53)58-19-5-7-21-65(58)76-67/h1-42H
• InChIKey: KNMKCXLSZCZHHL-UHFFFAOYSA-N
• XLogP: 18.71
• TPSA: 77.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.13
LogP ≤ 5	18.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 123640065) is 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)cc3)cc(-c3cc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)cc(-c4cccc(-c5ccc6oc7ccccc7c6c5)c4)c3)n2)cc1.

What is the InChIKey of 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

The InChIKey is KNMKCXLSZCZHHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N4O2/c1-2-11-47(12-3-1)70-73-62(44-24-22-43(23-25-44)61-31-28-46-27-26-45-17-10-34-71-68(45)69(46)72-61)42-63(74-70)56-38-54(50-15-8-13-48(35-50)52-29-32-66-59(40-52)57-18-4-6-20-64(57)75-66)37-55(39-56)51-16-9-14-49(36-51)53-30-33-67-60(41-53)58-19-5-7-21-65(58)76-67/h1-42H.

What are the key properties of 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?

2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 971.13 g/mol, XLogP of 18.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 123640065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).