7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine

C44H56F2N2S — CID 176538841

About 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine

7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine (PubChem CID 176538841) has the molecular formula C44H56F2N2S and a molecular weight of 683.01 g/mol. Its IUPAC name is 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine.

Molecular Properties

• Compound Name: 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine
• PubChem CID: 176538841
• Molecular Formula: C44H56F2N2S
• Molecular Weight: 683.01 g/mol
• Exact Mass: 682.41
• IUPAC Name: 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine
• SMILES: C=C/C(F)=C\C1=CC(CC)NC(C(=C)C=C=CC2=CC(C=C)SC(CC=C(C)C/C(C)=C/C(/C=C/F)=C(\C)C/C=C\C)=C(CCC)N2C)=C1
• InChI: InChI=1S/C44H56F2N2S/c1-11-16-19-34(8)37(24-25-45)27-33(7)26-32(6)22-23-44-43(18-12-2)48(10)40(31-41(15-5)49-44)21-17-20-35(9)42-30-36(28-38(46)13-3)29-39(14-4)47-42/h11,13,15-16,20-22,24-25,27-31,39,41,47H,3,5,9,12,14,18-19,23,26H2,1-2,4,6-8,10H3/b16-11-,25-24+,32-22?,33-27+,37-34+,38-28+
• InChIKey: NEULINGLLYVQRZ-DLCYLMNPSA-N
• XLogP: 13.05
• TPSA: 15.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.01
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine?

The IUPAC name of 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine (CID 176538841) is 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine.

What is the SMILES notation for 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine?

The canonical SMILES for 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine is C=C/C(F)=C\C1=CC(CC)NC(C(=C)C=C=CC2=CC(C=C)SC(CC=C(C)C/C(C)=C/C(/C=C/F)=C(\C)C/C=C\C)=C(CCC)N2C)=C1.

What is the InChIKey of 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine?

The InChIKey is NEULINGLLYVQRZ-DLCYLMNPSA-N. The full InChI is InChI=1S/C44H56F2N2S/c1-11-16-19-34(8)37(24-25-45)27-33(7)26-32(6)22-23-44-43(18-12-2)48(10)40(31-41(15-5)49-44)21-17-20-35(9)42-30-36(28-38(46)13-3)29-39(14-4)47-42/h11,13,15-16,20-22,24-25,27-31,39,41,47H,3,5,9,12,14,18-19,23,26H2,1-2,4,6-8,10H3/b16-11-,25-24+,32-22?,33-27+,37-34+,38-28+.

What are the key properties of 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine?

7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine has a molecular weight of 683.01 g/mol, XLogP of 13.05, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-ethenyl-5-[4-[2-ethyl-4-[(1E)-2-fluorobuta-1,3-dienyl]-1,2-dihydropyridin-6-yl]penta-1,2,4-trienyl]-2-[(5E,7Z,10Z)-7-[(E)-2-fluoroethenyl]-3,5,8-trimethyldodeca-2,5,7,10-tetraenyl]-4-methyl-3-propyl-7H-1,4-thiazepine is sourced from PubChem (CID 176538841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).