2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline

C67H39N7O — CID 89279878

About 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline

2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline (PubChem CID 89279878) has the molecular formula C67H39N7O and a molecular weight of 958.10 g/mol. Its IUPAC name is 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline
• PubChem CID: 89279878
• Molecular Formula: C67H39N7O
• Molecular Weight: 958.10 g/mol
• Exact Mass: 957.32
• IUPAC Name: 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline
• SMILES: c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4cc(-c5nc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)n5)cc(-c5nc6c7cccnc7c7ncccc7c6o5)c4)n3)cccc2c1
• InChI: InChI=1S/C67H39N7O/c1-5-23-47-40(15-1)19-9-27-51(47)57-38-58(52-28-10-20-41-16-2-6-24-48(41)52)71-65(70-57)44-35-45(37-46(36-44)67-74-63-55-31-13-33-68-61(55)62-56(64(63)75-67)32-14-34-69-62)66-72-59(53-29-11-21-42-17-3-7-25-49(42)53)39-60(73-66)54-30-12-22-43-18-4-8-26-50(43)54/h1-39H
• InChIKey: DDZMBQLTTDBJKV-UHFFFAOYSA-N
• XLogP: 16.79
• TPSA: 103.37 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.10
LogP ≤ 5	16.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?

The IUPAC name of 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline (CID 89279878) is 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline.

What is the SMILES notation for 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?

The canonical SMILES for 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline is c1ccc2c(-c3cc(-c4cccc5ccccc45)nc(-c4cc(-c5nc(-c6cccc7ccccc67)cc(-c6cccc7ccccc67)n5)cc(-c5nc6c7cccnc7c7ncccc7c6o5)c4)n3)cccc2c1.

What is the InChIKey of 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?

The InChIKey is DDZMBQLTTDBJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H39N7O/c1-5-23-47-40(15-1)19-9-27-51(47)57-38-58(52-28-10-20-41-16-2-6-24-48(41)52)71-65(70-57)44-35-45(37-46(36-44)67-74-63-55-31-13-33-68-61(55)62-56(64(63)75-67)32-14-34-69-62)66-72-59(53-29-11-21-42-17-3-7-25-49(42)53)39-60(73-66)54-30-12-22-43-18-4-8-26-50(43)54/h1-39H.

What are the key properties of 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline?

2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline has a molecular weight of 958.10 g/mol, XLogP of 16.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[5,4-f][1,10]phenanthroline is sourced from PubChem (CID 89279878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).