2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile

C40H29F5N4O4S — CID 155787638

About 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile (PubChem CID 155787638) has the molecular formula C40H29F5N4O4S and a molecular weight of 756.75 g/mol. Its IUPAC name is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-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-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 155787638
• Molecular Formula: C40H29F5N4O4S
• Molecular Weight: 756.75 g/mol
• Exact Mass: 756.18
• IUPAC Name: 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3OCc3ccccc3)s2)C(C)(c2c(F)c(F)c(F)c(F)c2F)OC1=C(C#N)C#N
• InChI: InChI=1S/C40H29F5N4O4S/c1-40(32-33(41)35(43)37(45)36(44)34(32)42)30(38(48-2)39(53-40)26(21-46)22-47)15-14-29-13-12-28(54-29)11-9-25-8-10-27(49(16-18-50)17-19-51)20-31(25)52-23-24-6-4-3-5-7-24/h3-15,20,50-51H,16-19,23H2,1H3/b11-9+,15-14+
• InChIKey: INOJPTYFVJCGOL-KYUUQUQASA-N
• XLogP: 8.42
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.75
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-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-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile (CID 155787638) is 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-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-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-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-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile is [C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCO)CCO)cc3OCc3ccccc3)s2)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-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?

The InChIKey is INOJPTYFVJCGOL-KYUUQUQASA-N. The full InChI is InChI=1S/C40H29F5N4O4S/c1-40(32-33(41)35(43)37(45)36(44)34(32)42)30(38(48-2)39(53-40)26(21-46)22-47)15-14-29-13-12-28(54-29)11-9-25-8-10-27(49(16-18-50)17-19-51)20-31(25)52-23-24-6-4-3-5-7-24/h3-15,20,50-51H,16-19,23H2,1H3/b11-9+,15-14+.

What are the key properties of 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile has a molecular weight of 756.75 g/mol, XLogP of 8.42, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[5-[(E)-2-[4-[bis(2-hydroxyethyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(2,3,4,5,6-pentafluorophenyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 155787638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).