N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine

C45H32N4 — CID 155336979

About N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine

N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine (PubChem CID 155336979) has the molecular formula C45H32N4 and a molecular weight of 628.78 g/mol. Its IUPAC name is N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine
• PubChem CID: 155336979
• Molecular Formula: C45H32N4
• Molecular Weight: 628.78 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine
• SMILES: C=N/C=C(\C=C/C)c1cc(-c2cccnc2)cc(-c2ccc3cc(-c4cc(-c5ccccc5)c5ccc6cccnc6c5n4)ccc3c2)c1
• InChI: InChI=1S/C45H32N4/c1-3-9-36(28-46-2)39-24-38(25-40(26-39)37-13-7-20-47-29-37)34-15-14-33-23-35(17-16-32(33)22-34)43-27-42(30-10-5-4-6-11-30)41-19-18-31-12-8-21-48-44(31)45(41)49-43/h3-29H,2H2,1H3/b9-3-,36-28+
• InChIKey: IJZLIGMHMVVZNI-VRYKDKSBSA-N
• XLogP: 11.62
• TPSA: 51.03 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.78
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine (CID 155336979) is N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C/C)c1cc(-c2cccnc2)cc(-c2ccc3cc(-c4cc(-c5ccccc5)c5ccc6cccnc6c5n4)ccc3c2)c1.

What is the InChIKey of N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine?

The InChIKey is IJZLIGMHMVVZNI-VRYKDKSBSA-N. The full InChI is InChI=1S/C45H32N4/c1-3-9-36(28-46-2)39-24-38(25-40(26-39)37-13-7-20-47-29-37)34-15-14-33-23-35(17-16-32(33)22-34)43-27-42(30-10-5-4-6-11-30)41-19-18-31-12-8-21-48-44(31)45(41)49-43/h3-29H,2H2,1H3/b9-3-,36-28+.

What are the key properties of N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine?

N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine has a molecular weight of 628.78 g/mol, XLogP of 11.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1E,3Z)-2-[3-[6-(4-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]-5-pyridin-3-ylphenyl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 155336979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).