4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine

C74H54N2O — CID 144864318

About 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine

4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine (PubChem CID 144864318) has the molecular formula C74H54N2O and a molecular weight of 987.26 g/mol. Its IUPAC name is 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine.

Molecular Properties

• Compound Name: 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine
• PubChem CID: 144864318
• Molecular Formula: C74H54N2O
• Molecular Weight: 987.26 g/mol
• Exact Mass: 986.42
• IUPAC Name: 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine
• SMILES: C=C/C=C(\C=C/C)c1cc(-c2ccccc2)cc(-c2cc(/C(C)=C/C(=C\C(=C/C)c3ccccc3)c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4c3ccc3c4oc4ccccc43)n2)c1
• InChI: InChI=1S/C74H54N2O/c1-5-24-50(25-6-2)55-44-56(53-30-15-10-16-31-53)46-57(45-55)68-47-67(48(4)42-54(52-28-13-9-14-29-52)43-49(7-3)51-26-11-8-12-27-51)75-73(76-68)62-35-23-38-65-70(62)60-33-17-20-36-63(60)74(65)64-37-21-18-34-61(64)71-66(74)41-40-59-58-32-19-22-39-69(58)77-72(59)71/h5-47H,1H2,2-4H3/b25-6-,48-42+,49-7+,50-24+,54-43+
• InChIKey: VKODWLHZMVLYPF-VMIZDJPJSA-N
• XLogP: 19.46
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	987.26
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine?

The IUPAC name of 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine (CID 144864318) is 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine.

What is the SMILES notation for 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine?

The canonical SMILES for 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine is C=C/C=C(\C=C/C)c1cc(-c2ccccc2)cc(-c2cc(/C(C)=C/C(=C\C(=C/C)c3ccccc3)c3ccccc3)nc(-c3cccc4c3-c3ccccc3C43c4ccccc4-c4c3ccc3c4oc4ccccc43)n2)c1.

What is the InChIKey of 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine?

The InChIKey is VKODWLHZMVLYPF-VMIZDJPJSA-N. The full InChI is InChI=1S/C74H54N2O/c1-5-24-50(25-6-2)55-44-56(53-30-15-10-16-31-53)46-57(45-55)68-47-67(48(4)42-54(52-28-13-9-14-29-52)43-49(7-3)51-26-11-8-12-27-51)75-73(76-68)62-35-23-38-65-70(62)60-33-17-20-36-63(60)74(65)64-37-21-18-34-61(64)71-66(74)41-40-59-58-32-19-22-39-69(58)77-72(59)71/h5-47H,1H2,2-4H3/b25-6-,48-42+,49-7+,50-24+,54-43+.

What are the key properties of 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine?

4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine has a molecular weight of 987.26 g/mol, XLogP of 19.46, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E,6E)-4,6-diphenylocta-2,4,6-trien-2-yl]-6-[3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-5-phenylphenyl]-2-spiro[fluorene-9,7'-fluoreno[4,3-b][1]benzofuran]-4-ylpyrimidine is sourced from PubChem (CID 144864318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).