5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)

C108H111F9FeN4O16S — CID 162284646

About 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)

5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+) (PubChem CID 162284646) has the molecular formula C108H111F9FeN4O16S and a molecular weight of 1979.98 g/mol. Its IUPAC name is 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+).

Molecular Properties

• Compound Name: 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)
• PubChem CID: 162284646
• Molecular Formula: C108H111F9FeN4O16S
• Molecular Weight: 1979.98 g/mol
• Exact Mass: 1978.69
• IUPAC Name: 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)
• SMILES: CC1(C)/C(=C\C=C2C(=O)OC(c3ccccc3)(C3CCCC3)OC2=O)N(Cc2ccccc2)c2ccccc21.CCC1(C)OC(=O)C(=C/C=C2\Sc3ccccc3N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O1.CCCCN1/C(=C/C=C/C=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2ccccc21.CCCCN1/C(=C/C=C2C(=O)OC3(CC4CCC3C4)OC2=O)C(C)(C)c2ccccc21.[Fe+2].[H]/[C-]=C/C=[C-]/[H]
• InChI: InChI=1S/C34H33NO4.C26H31NO4.C24H29NO4.C20H14F9NO4S.C4H4.Fe/c1-33(2)28-19-11-12-20-29(28)35(23-24-13-5-3-6-14-24)30(33)22-21-27-31(36)38-34(39-32(27)37,26-17-9-10-18-26)25-15-7-4-8-16-25;1-4-5-14-27-21-9-7-6-8-20(21)25(2,3)22(27)13-12-19-23(28)30-26(31-24(19)29)16-17-10-11-18(26)15-17;1-6-7-16-25-19-14-10-9-13-18(19)23(2,3)20(25)15-11-8-12-17-21(26)28-24(4,5)29-22(17)27;1-3-16(2)33-14(31)10(15(32)34-16)8-9-13-30(11-6-4-5-7-12(11)35-13)20(28,29)18(23,24)17(21,22)19(25,26)27;1-3-4-2;/h3-8,11-16,19-22,26H,9-10,17-18,23H2,1-2H3;6-9,12-13,17-18H,4-5,10-11,14-16H2,1-3H3;8-15H,6-7,16H2,1-5H3;4-9H,3H2,1-2H3;1-4H;/q;;;;-2;+2/b27-21-,30-22+;19-12-,22-13+;11-8+,20-15+;10-8-,13-9-
• InChIKey: AQRQNJDOAZDIQV-CXSJXWBDSA-N
• XLogP: 23.72
• TPSA: 223.36 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1979.98
LogP ≤ 5	23.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)?

The IUPAC name of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+) (CID 162284646) is 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+).

What is the SMILES notation for 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)?

The canonical SMILES for 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+) is CC1(C)/C(=C\C=C2C(=O)OC(c3ccccc3)(C3CCCC3)OC2=O)N(Cc2ccccc2)c2ccccc21.CCC1(C)OC(=O)C(=C/C=C2\Sc3ccccc3N2C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)O1.CCCCN1/C(=C/C=C/C=C2C(=O)OC(C)(C)OC2=O)C(C)(C)c2ccccc21.CCCCN1/C(=C/C=C2C(=O)OC3(CC4CCC3C4)OC2=O)C(C)(C)c2ccccc21.[Fe+2].[H]/[C-]=C/C=[C-]/[H].

What is the InChIKey of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)?

The InChIKey is AQRQNJDOAZDIQV-CXSJXWBDSA-N. The full InChI is InChI=1S/C34H33NO4.C26H31NO4.C24H29NO4.C20H14F9NO4S.C4H4.Fe/c1-33(2)28-19-11-12-20-29(28)35(23-24-13-5-3-6-14-24)30(33)22-21-27-31(36)38-34(39-32(27)37,26-17-9-10-18-26)25-15-7-4-8-16-25;1-4-5-14-27-21-9-7-6-8-20(21)25(2,3)22(27)13-12-19-23(28)30-26(31-24(19)29)16-17-10-11-18(26)15-17;1-6-7-16-25-19-14-10-9-13-18(19)23(2,3)20(25)15-11-8-12-17-21(26)28-24(4,5)29-22(17)27;1-3-16(2)33-14(31)10(15(32)34-16)8-9-13-30(11-6-4-5-7-12(11)35-13)20(28,29)18(23,24)17(21,22)19(25,26)27;1-3-4-2;/h3-8,11-16,19-22,26H,9-10,17-18,23H2,1-2H3;6-9,12-13,17-18H,4-5,10-11,14-16H2,1-3H3;8-15H,6-7,16H2,1-5H3;4-9H,3H2,1-2H3;1-4H;/q;;;;-2;+2/b27-21-,30-22+;19-12-,22-13+;11-8+,20-15+;10-8-,13-9-;;.

What are the key properties of 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+)?

5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+) has a molecular weight of 1979.98 g/mol, XLogP of 23.72, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E)-2-(1-benzyl-3,3-dimethylindol-2-ylidene)ethylidene]-2-cyclopentyl-2-phenyl-1,3-dioxane-4,6-dione;buta-1,3-diene;5-[(E,4E)-4-(1-butyl-3,3-dimethylindol-2-ylidene)but-2-enylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione;5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]spiro[1,3-dioxane-2,2'-bicyclo[2.2.1]heptane]-4,6-dione;2-ethyl-2-methyl-5-[(2Z)-2-[3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-dioxane-4,6-dione;iron(2+) is sourced from PubChem (CID 162284646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).