2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C58H28N4O2S8 — CID 158011968

About 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 158011968) has the molecular formula C58H28N4O2S8 and a molecular weight of 1069.42 g/mol. Its IUPAC name is 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 158011968
• Molecular Formula: C58H28N4O2S8
• Molecular Weight: 1069.42 g/mol
• Exact Mass: 1068.00
• IUPAC Name: 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CC1(C)c2c(sc3cc(-c4ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)-c2sc3c4c(sc3c21)-c1sc2cc(-c3ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)s3)sc2c1C4(C)C
• InChI: InChI=1S/C58H28N4O2S8/c1-57(2)43-49-39(19-37(67-49)35-15-13-27(65-35)17-33-41(25(21-59)22-60)29-9-5-7-11-31(29)47(33)63)69-51(43)53-45(57)55-56(71-53)46-54(72-55)52-44(58(46,3)4)50-40(70-52)20-38(68-50)36-16-14-28(66-36)18-34-42(26(23-61)24-62)30-10-6-8-12-32(30)48(34)64/h5-20H,1-4H3
• InChIKey: FEZQIONISPAWHL-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 129.30 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1069.42
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 158011968) is 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CC1(C)c2c(sc3cc(-c4ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)-c2sc3c4c(sc3c21)-c1sc2cc(-c3ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)s3)sc2c1C4(C)C.

What is the InChIKey of 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is FEZQIONISPAWHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H28N4O2S8/c1-57(2)43-49-39(19-37(67-49)35-15-13-27(65-35)17-33-41(25(21-59)22-60)29-9-5-7-11-31(29)47(33)63)69-51(43)53-45(57)55-56(71-53)46-54(72-55)52-44(58(46,3)4)50-40(70-52)20-38(68-50)36-16-14-28(66-36)18-34-42(26(23-61)24-62)30-10-6-8-12-32(30)48(34)64/h5-20H,1-4H3.

What are the key properties of 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1069.42 g/mol, XLogP of 17.75, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[20-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-3,3,16,16-tetramethyl-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 158011968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).