N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine

C47H33N3O — CID 155476689

About N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine

N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine (PubChem CID 155476689) has the molecular formula C47H33N3O and a molecular weight of 655.80 g/mol. Its IUPAC name is N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine.

Molecular Properties

• Compound Name: N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine
• PubChem CID: 155476689
• Molecular Formula: C47H33N3O
• Molecular Weight: 655.80 g/mol
• Exact Mass: 655.26
• IUPAC Name: N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine
• SMILES: C=N/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2ccccc2-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccccc32)n1
• InChI: InChI=1S/C47H33N3O/c1-3-4-25-41(48-2)43-30-42(31-16-6-5-7-17-31)49-46(50-43)36-21-9-8-18-33(36)32-27-28-40-45(29-32)51-44-26-15-14-24-39(44)47(40)37-22-12-10-19-34(37)35-20-11-13-23-38(35)47/h3-30H,2H2,1H3/b4-3-,41-25-
• InChIKey: DKHFBVVEVMZXAZ-DROZSHQGSA-N
• XLogP: 11.56
• TPSA: 47.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.80
LogP ≤ 5	11.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine?

The IUPAC name of N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine (CID 155476689) is N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine.

What is the SMILES notation for N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine?

The canonical SMILES for N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine is C=N/C(=C\C=C/C)c1cc(-c2ccccc2)nc(-c2ccccc2-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3ccccc32)n1.

What is the InChIKey of N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine?

The InChIKey is DKHFBVVEVMZXAZ-DROZSHQGSA-N. The full InChI is InChI=1S/C47H33N3O/c1-3-4-25-41(48-2)43-30-42(31-16-6-5-7-17-31)49-46(50-43)36-21-9-8-18-33(36)32-27-28-40-45(29-32)51-44-26-15-14-24-39(44)47(40)37-22-12-10-19-34(37)35-20-11-13-23-38(35)47/h3-30H,2H2,1H3/b4-3-,41-25-.

What are the key properties of N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine?

N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine has a molecular weight of 655.80 g/mol, XLogP of 11.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1Z,3Z)-1-[6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 155476689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).