2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C41H31F3N4O5S — CID 88966386

About 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 88966386) has the molecular formula C41H31F3N4O5S and a molecular weight of 748.78 g/mol. Its IUPAC name is 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• PubChem CID: 88966386
• Molecular Formula: C41H31F3N4O5S
• Molecular Weight: 748.78 g/mol
• Exact Mass: 748.20
• IUPAC Name: 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
• SMILES: N#CC(C#N)=C1OC(c2ccc(-c3ccccc3)cc2)(C(F)(F)F)C(/C=C/c2sc(/C=C/c3ccc(N(CCO)CCO)cc3)c3c2OCCO3)=C1C#N
• InChI: InChI=1S/C41H31F3N4O5S/c42-41(43,44)40(31-11-9-29(10-12-31)28-4-2-1-3-5-28)34(33(26-47)37(53-40)30(24-45)25-46)15-17-36-39-38(51-22-23-52-39)35(54-36)16-8-27-6-13-32(14-7-27)48(18-20-49)19-21-50/h1-17,49-50H,18-23H2/b16-8+,17-15+
• InChIKey: RJUMJAKSLCETHV-OZGKLRBBSA-N
• XLogP: 7.77
• TPSA: 142.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.78
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The IUPAC name of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 88966386) is 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

What is the SMILES notation for 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The canonical SMILES for 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is N#CC(C#N)=C1OC(c2ccc(-c3ccccc3)cc2)(C(F)(F)F)C(/C=C/c2sc(/C=C/c3ccc(N(CCO)CCO)cc3)c3c2OCCO3)=C1C#N.

What is the InChIKey of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

The InChIKey is RJUMJAKSLCETHV-OZGKLRBBSA-N. The full InChI is InChI=1S/C41H31F3N4O5S/c42-41(43,44)40(31-11-9-29(10-12-31)28-4-2-1-3-5-28)34(33(26-47)37(53-40)30(24-45)25-46)15-17-36-39-38(51-22-23-52-39)35(54-36)16-8-27-6-13-32(14-7-27)48(18-20-49)19-21-50/h1-17,49-50H,18-23H2/b16-8+,17-15+.

What are the key properties of 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?

2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 748.78 g/mol, XLogP of 7.77, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-2-[7-[(E)-2-[4-[bis(2-hydroxyethyl)amino]phenyl]ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]ethenyl]-3-cyano-5-(4-phenylphenyl)-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 88966386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).