2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C51H37N5OS — CID 142519352

About 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 142519352) has the molecular formula C51H37N5OS and a molecular weight of 767.96 g/mol. Its IUPAC name is 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 142519352
• Molecular Formula: C51H37N5OS
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.27
• IUPAC Name: 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C=C/C=C(\C=C/C)c1ccc(-c2nc(/C(=C/C)c3c(C=C)oc4cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc34)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C51H37N5OS/c1-5-17-32(18-6-2)33-25-27-36(28-26-33)49-54-48(35-21-13-10-14-22-35)55-51(56-49)38(7-3)44-39-30-29-37(31-42(39)57-41(44)8-4)50-52-45(34-19-11-9-12-20-34)47-46(53-50)40-23-15-16-24-43(40)58-47/h5-31H,1,4H2,2-3H3/b18-6-,32-17+,38-7+
• InChIKey: PVXSSGGHNQCJNG-OURGXWNJSA-N
• XLogP: 13.68
• TPSA: 77.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 142519352) is 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C=C/C=C(\C=C/C)c1ccc(-c2nc(/C(=C/C)c3c(C=C)oc4cc(-c5nc(-c6ccccc6)c6sc7ccccc7c6n5)ccc34)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is PVXSSGGHNQCJNG-OURGXWNJSA-N. The full InChI is InChI=1S/C51H37N5OS/c1-5-17-32(18-6-2)33-25-27-36(28-26-33)49-54-48(35-21-13-10-14-22-35)55-51(56-49)38(7-3)44-39-30-29-37(31-42(39)57-41(44)8-4)50-52-45(34-19-11-9-12-20-34)47-46(53-50)40-23-15-16-24-43(40)58-47/h5-31H,1,4H2,2-3H3/b18-6-,32-17+,38-7+.

What are the key properties of 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 767.96 g/mol, XLogP of 13.68, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethenyl-3-[(E)-1-[4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]prop-1-enyl]-1-benzofuran-6-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 142519352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).