5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline

C54H34N4 — CID 164811038

About 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline

5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline (PubChem CID 164811038) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline.

Molecular Properties

• Compound Name: 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
• PubChem CID: 164811038
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6ccc7ccc(-c8ccc9ccccc9c8)nc7c56)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C54H34N4/c1-3-12-38(13-4-1)49-34-50(58-54(57-49)42-14-5-2-6-15-42)39-24-19-36(20-25-39)37-21-26-40(27-22-37)53-51-46(45-17-9-10-18-48(45)56-53)31-29-41-30-32-47(55-52(41)51)44-28-23-35-11-7-8-16-43(35)33-44/h1-34H
• InChIKey: IZYOMQNMJSKEGV-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.89
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline?

The IUPAC name of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline (CID 164811038) is 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline.

What is the SMILES notation for 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline?

The canonical SMILES for 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6ccc7ccc(-c8ccc9ccccc9c8)nc7c56)cc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline?

The InChIKey is IZYOMQNMJSKEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H34N4/c1-3-12-38(13-4-1)49-34-50(58-54(57-49)42-14-5-2-6-15-42)39-24-19-36(20-25-39)37-21-26-40(27-22-37)53-51-46(45-17-9-10-18-48(45)56-53)31-29-41-30-32-47(55-52(41)51)44-28-23-35-11-7-8-16-43(35)33-44/h1-34H.

What are the key properties of 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline?

5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline has a molecular weight of 738.89 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline is sourced from PubChem (CID 164811038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).