2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine

C58H40N4 — CID 89146424

About 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine

2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine (PubChem CID 89146424) has the molecular formula C58H40N4 and a molecular weight of 792.99 g/mol. Its IUPAC name is 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine.

Molecular Properties

• Compound Name: 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine
• PubChem CID: 89146424
• Molecular Formula: C58H40N4
• Molecular Weight: 792.99 g/mol
• Exact Mass: 792.33
• IUPAC Name: 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine
• SMILES: C/C=C\C=C/C1=Cc2ccccc2C12c1cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc1-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc12
• InChI: InChI=1S/C58H40N4/c1-2-3-8-28-46-34-43-27-17-18-29-49(43)58(46)50-35-44(56-59-52(39-19-9-4-10-20-39)37-53(60-56)40-21-11-5-12-22-40)30-32-47(50)48-33-31-45(36-51(48)58)57-61-54(41-23-13-6-14-24-41)38-55(62-57)42-25-15-7-16-26-42/h2-38H,1H3/b3-2-,28-8-
• InChIKey: VNZWIPQFZXIXRE-KLZTXGNNSA-N
• XLogP: 14.11
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.99
LogP ≤ 5	14.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine?

The IUPAC name of 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine (CID 89146424) is 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine.

What is the SMILES notation for 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine?

The canonical SMILES for 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine is C/C=C\C=C/C1=Cc2ccccc2C12c1cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc1-c1ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc12.

What is the InChIKey of 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine?

The InChIKey is VNZWIPQFZXIXRE-KLZTXGNNSA-N. The full InChI is InChI=1S/C58H40N4/c1-2-3-8-28-46-34-43-27-17-18-29-49(43)58(46)50-35-44(56-59-52(39-19-9-4-10-20-39)37-53(60-56)40-21-11-5-12-22-40)30-32-47(50)48-33-31-45(36-51(48)58)57-61-54(41-23-13-6-14-24-41)38-55(62-57)42-25-15-7-16-26-42/h2-38H,1H3/b3-2-,28-8-.

What are the key properties of 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine?

2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine has a molecular weight of 792.99 g/mol, XLogP of 14.11, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(4,6-diphenylpyrimidin-2-yl)-2'-[(1Z,3Z)-penta-1,3-dienyl]spiro[fluorene-9,1'-indene]-2-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 89146424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).