2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine

C59H52N6O3 — CID 130439865

About 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine

2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine (PubChem CID 130439865) has the molecular formula C59H52N6O3 and a molecular weight of 893.10 g/mol. Its IUPAC name is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine
• PubChem CID: 130439865
• Molecular Formula: C59H52N6O3
• Molecular Weight: 893.10 g/mol
• Exact Mass: 892.41
• IUPAC Name: 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine
• SMILES: C=C/C=C(\C=C/COC)c1nc(/C(=C/C=C\C)CC)nc(-c2ccc(-c3ccc4oc(C)c(/C=C(\C=C)c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(OC)cc7)n6)cc5)c4c3)cc2)n1
• InChI: InChI=1S/C59H52N6O3/c1-8-12-18-40(10-3)54-60-55(44(17-9-2)21-16-36-66-6)62-57(61-54)47-28-24-43(25-29-47)49-32-35-53-52(38-49)51(39(5)68-53)37-41(11-4)42-22-26-46(27-23-42)58-63-56(45-19-14-13-15-20-45)64-59(65-58)48-30-33-50(67-7)34-31-48/h8-9,11-35,37-38H,2,4,10,36H2,1,3,5-7H3/b12-8-,21-16-,40-18+,41-37+,44-17+
• InChIKey: ZVGOAJQPSVDSOG-PVDCBBIKSA-N
• XLogP: 14.32
• TPSA: 108.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.10
LogP ≤ 5	14.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine?

The IUPAC name of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine (CID 130439865) is 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine is C=C/C=C(\C=C/COC)c1nc(/C(=C/C=C\C)CC)nc(-c2ccc(-c3ccc4oc(C)c(/C=C(\C=C)c5ccc(-c6nc(-c7ccccc7)nc(-c7ccc(OC)cc7)n6)cc5)c4c3)cc2)n1.

What is the InChIKey of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine?

The InChIKey is ZVGOAJQPSVDSOG-PVDCBBIKSA-N. The full InChI is InChI=1S/C59H52N6O3/c1-8-12-18-40(10-3)54-60-55(44(17-9-2)21-16-36-66-6)62-57(61-54)47-28-24-43(25-29-47)49-32-35-53-52(38-49)51(39(5)68-53)37-41(11-4)42-22-26-46(27-23-42)58-63-56(45-19-14-13-15-20-45)64-59(65-58)48-30-33-50(67-7)34-31-48/h8-9,11-35,37-38H,2,4,10,36H2,1,3,5-7H3/b12-8-,21-16-,40-18+,41-37+,44-17+.

What are the key properties of 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine?

2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine has a molecular weight of 893.10 g/mol, XLogP of 14.32, 17 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3E,5Z)-hepta-3,5-dien-3-yl]-4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]-6-[4-[3-[(1E)-2-[4-[4-(4-methoxyphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]buta-1,3-dienyl]-2-methyl-1-benzofuran-5-yl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 130439865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).