2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde

C78H66N8O7S2 — CID 161198476

About 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde

2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde (PubChem CID 161198476) has the molecular formula C78H66N8O7S2 and a molecular weight of 1291.57 g/mol. Its IUPAC name is 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde.

Molecular Properties

• Compound Name: 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde
• PubChem CID: 161198476
• Molecular Formula: C78H66N8O7S2
• Molecular Weight: 1291.57 g/mol
• Exact Mass: 1290.45
• IUPAC Name: 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde
• SMILES: CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccccc1.CN(CCO)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OCc2ccccc2)c1.CN(CCO)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1
• InChI: InChI=1S/C39H32N4O3S.C23H23NO3S.C16H11N3O/c1-39(31-11-7-4-8-12-31)36(35(26-42)38(46-39)30(24-40)25-41)20-19-34-18-17-33(47-34)16-14-29-13-15-32(43(2)21-22-44)23-37(29)45-27-28-9-5-3-6-10-28;1-24(13-14-25)20-9-7-19(8-10-21-11-12-22(16-26)28-21)23(15-20)27-17-18-5-3-2-4-6-18;1-11-14(10-19)15(12(8-17)9-18)20-16(11,2)13-6-4-3-5-7-13/h3-20,23,44H,21-22,27H2,1-2H3;2-12,15-16,25H,13-14,17H2,1H3;3-7H,1-2H3/b16-14+,20-19+;10-8+
• InChIKey: UURACNPBTXZHKA-NVUXYSNSSA-N
• XLogP: 15.82
• TPSA: 243.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.57
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

The IUPAC name of 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde (CID 161198476) is 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde.

What is the SMILES notation for 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

The canonical SMILES for 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde is CC1=C(C#N)C(=C(C#N)C#N)OC1(C)c1ccccc1.CN(CCO)c1ccc(/C=C/c2ccc(/C=C/C3=C(C#N)C(=C(C#N)C#N)OC3(C)c3ccccc3)s2)c(OCc2ccccc2)c1.CN(CCO)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.

What is the InChIKey of 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

The InChIKey is UURACNPBTXZHKA-NVUXYSNSSA-N. The full InChI is InChI=1S/C39H32N4O3S.C23H23NO3S.C16H11N3O/c1-39(31-11-7-4-8-12-31)36(35(26-42)38(46-39)30(24-40)25-41)20-19-34-18-17-33(47-34)16-14-29-13-15-32(43(2)21-22-44)23-37(29)45-27-28-9-5-3-6-10-28;1-24(13-14-25)20-9-7-19(8-10-21-11-12-22(16-26)28-21)23(15-20)27-17-18-5-3-2-4-6-18;1-11-14(10-19)15(12(8-17)9-18)20-16(11,2)13-6-4-3-5-7-13/h3-20,23,44H,21-22,27H2,1-2H3;2-12,15-16,25H,13-14,17H2,1H3;3-7H,1-2H3/b16-14+,20-19+;10-8+;.

What are the key properties of 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde?

2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde has a molecular weight of 1291.57 g/mol, XLogP of 15.82, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyano-4,5-dimethyl-5-phenylfuran-2-ylidene)propanedinitrile;2-[3-cyano-4-[(E)-2-[5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-5-methyl-5-phenylfuran-2-ylidene]propanedinitrile;5-[(E)-2-[4-[2-hydroxyethyl(methyl)amino]-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde is sourced from PubChem (CID 161198476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).