2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane

C118H123F3N12O7S3 — CID 160843824

About 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane

2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane (PubChem CID 160843824) has the molecular formula C118H123F3N12O7S3 and a molecular weight of 1974.55 g/mol. Its IUPAC name is 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane.

Molecular Properties

• Compound Name: 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane
• PubChem CID: 160843824
• Molecular Formula: C118H123F3N12O7S3
• Molecular Weight: 1974.55 g/mol
• Exact Mass: 1972.88
• IUPAC Name: 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane
• SMILES: C.CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C.CCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCc3ccccc3)s2)C(C)(C(F)(F)F)OC1=C(C#N)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCc3ccccc3)s2)C(C)(C)O/C1=C(\C#N)[N+]#[C-]
• InChI: InChI=1S/C39H37F3N4O2S.C39H40N4O2S.C28H33NO2S.C11H9N3O.CH4/c1-5-7-22-46(23-8-6-2)31-16-14-29(35(24-31)47-27-28-12-10-9-11-13-28)15-17-32-18-19-33(49-32)20-21-34-36(45-4)37(30(25-43)26-44)48-38(34,3)39(40,41)42;1-7-9-24-43(25-10-8-2)31-18-16-30(36(26-31)44-28-29-14-12-11-13-15-29)17-19-32-20-21-33(46-32)22-23-34-37(42-6)38(35(27-40)41-5)45-39(34,3)4;1-3-5-18-29(19-6-4-2)25-14-12-24(13-15-26-16-17-27(21-30)32-26)28(20-25)31-22-23-10-8-7-9-11-23;1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3;/h9-21,24H,5-8,22-23,27H2,1-3H3;11-23,26H,7-10,24-25,28H2,1-4H3;7-17,20-21H,3-6,18-19,22H2,1-2H3;1-3H3;1H4/b17-15+,21-20+;19-17+,23-22+,38-35+;15-13+
• InChIKey: SIJMHQRZPKQXEK-JDYHSINNSA-N
• XLogP: 31.59
• TPSA: 237.99 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 143
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1974.55
LogP ≤ 5	31.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane?

The IUPAC name of 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane (CID 160843824) is 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane.

What is the SMILES notation for 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane?

The canonical SMILES for 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane is C.CC1=C(C#N)C(=C(C#N)C#N)OC1(C)C.CCCCN(CCCC)c1ccc(/C=C/c2ccc(C=O)s2)c(OCc2ccccc2)c1.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCc3ccccc3)s2)C(C)(C(F)(F)F)OC1=C(C#N)C#N.[C-]#[N+]C1=C(/C=C/c2ccc(/C=C/c3ccc(N(CCCC)CCCC)cc3OCc3ccccc3)s2)C(C)(C)O/C1=C(\C#N)[N+]#[C-].

What is the InChIKey of 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane?

The InChIKey is SIJMHQRZPKQXEK-JDYHSINNSA-N. The full InChI is InChI=1S/C39H37F3N4O2S.C39H40N4O2S.C28H33NO2S.C11H9N3O.CH4/c1-5-7-22-46(23-8-6-2)31-16-14-29(35(24-31)47-27-28-12-10-9-11-13-28)15-17-32-18-19-33(49-32)20-21-34-36(45-4)37(30(25-43)26-44)48-38(34,3)39(40,41)42;1-7-9-24-43(25-10-8-2)31-18-16-30(36(26-31)44-28-29-14-12-11-13-15-29)17-19-32-20-21-33(46-32)22-23-34-37(42-6)38(35(27-40)41-5)45-39(34,3)4;1-3-5-18-29(19-6-4-2)25-14-12-24(13-15-26-16-17-27(21-30)32-26)28(20-25)31-22-23-10-8-7-9-11-23;1-7-9(6-14)10(8(4-12)5-13)15-11(7,2)3;/h9-21,24H,5-8,22-23,27H2,1-3H3;11-23,26H,7-10,24-25,28H2,1-4H3;7-17,20-21H,3-6,18-19,22H2,1-2H3;1-3H3;1H4/b17-15+,21-20+;19-17+,23-22+,38-35+;15-13+;;.

What are the key properties of 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane?

2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane has a molecular weight of 1974.55 g/mol, XLogP of 31.59, 41 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyano-4,5,5-trimethylfuran-2-ylidene)propanedinitrile;5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophene-2-carbaldehyde;(2E)-2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5,5-dimethylfuran-2-ylidene]-2-isocyanoacetonitrile;2-[4-[(E)-2-[5-[(E)-2-[4-(dibutylamino)-2-phenylmethoxyphenyl]ethenyl]thiophen-2-yl]ethenyl]-3-isocyano-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile;methane is sourced from PubChem (CID 160843824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).