5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline

C54H34N4 — CID 59307376

About 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline

5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline (PubChem CID 59307376) has the molecular formula C54H34N4 and a molecular weight of 738.89 g/mol. Its IUPAC name is 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline
• PubChem CID: 59307376
• Molecular Formula: C54H34N4
• Molecular Weight: 738.89 g/mol
• Exact Mass: 738.28
• IUPAC Name: 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline
• SMILES: c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cccc(-c5cc6ccc(-c7ccccn7)nc6c6nc(-c7ccccn7)ccc56)c4)ccc23)cc1
• InChI: InChI=1S/C54H34N4/c1-3-14-35(15-4-1)51-41-20-7-8-21-42(41)52(36-16-5-2-6-17-36)46-33-38(24-26-43(46)51)37-18-13-19-39(32-37)45-34-40-25-28-49(47-22-9-11-30-55-47)57-53(40)54-44(45)27-29-50(58-54)48-23-10-12-31-56-48/h1-34H
• InChIKey: ZWCBADVZVIWQQC-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_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline?

The IUPAC name of 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline (CID 59307376) is 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline.

What is the SMILES notation for 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline?

The canonical SMILES for 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline is c1ccc(-c2c3ccccc3c(-c3ccccc3)c3cc(-c4cccc(-c5cc6ccc(-c7ccccn7)nc6c6nc(-c7ccccn7)ccc56)c4)ccc23)cc1.

What is the InChIKey of 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline?

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

What are the key properties of 5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline?

5-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-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-[3-(9,10-diphenylanthracen-2-yl)phenyl]-2,9-dipyridin-2-yl-1,10-phenanthroline is sourced from PubChem (CID 59307376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).