2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile

C46H39F5N4O5S — CID 155787686

About 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile (PubChem CID 155787686) has the molecular formula C46H39F5N4O5S and a molecular weight of 854.90 g/mol. Its IUPAC name is 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 155787686
• Molecular Formula: C46H39F5N4O5S
• Molecular Weight: 854.90 g/mol
• Exact Mass: 854.26
• IUPAC Name: 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C1=C(/C=C/c2sc(/C=C/c3ccc(N(CCCC)CCCCO)cc3OCc3ccccc3)c3c2OCCO3)C(C)(c2c(F)c(F)c(F)c(F)c2F)OC1=C(C#N)C#N
• InChI: InChI=1S/C46H39F5N4O5S/c1-4-5-19-55(20-9-10-21-56)31-15-13-29(33(24-31)59-27-28-11-7-6-8-12-28)14-17-34-44-45(58-23-22-57-44)35(61-34)18-16-32-42(54-3)43(30(25-52)26-53)60-46(32,2)36-37(47)39(49)41(51)40(50)38(36)48/h6-8,11-18,24,56H,4-5,9-10,19-23,27H2,1-2H3/b17-14+,18-16+
• InChIKey: DYLHQMOTYTUVHB-MLHBKYQTSA-N
• XLogP: 10.78
• TPSA: 112.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.90
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile (CID 155787686) is 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile is [C-]#[N+]C1=C(/C=C/c2sc(/C=C/c3ccc(N(CCCC)CCCCO)cc3OCc3ccccc3)c3c2OCCO3)C(C)(c2c(F)c(F)c(F)c(F)c2F)OC1=C(C#N)C#N.

What is the InChIKey of 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?

The InChIKey is DYLHQMOTYTUVHB-MLHBKYQTSA-N. The full InChI is InChI=1S/C46H39F5N4O5S/c1-4-5-19-55(20-9-10-21-56)31-15-13-29(33(24-31)59-27-28-11-7-6-8-12-28)14-17-34-44-45(58-23-22-57-44)35(61-34)18-16-32-42(54-3)43(30(25-52)26-53)60-46(32,2)36-37(47)39(49)41(51)40(50)38(36)48/h6-8,11-18,24,56H,4-5,9-10,19-23,27H2,1-2H3/b17-14+,18-16+.

What are the key properties of 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile has a molecular weight of 854.90 g/mol, XLogP of 10.78, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[7-[(E)-2-[4-[butyl(4-hydroxybutyl)amino]-2-phenylmethoxyphenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 155787686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).