2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C86H50N4O2S4 — CID 140930470

About 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 140930470) has the molecular formula C86H50N4O2S4 and a molecular weight of 1299.64 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 140930470
• Molecular Formula: C86H50N4O2S4
• Molecular Weight: 1299.64 g/mol
• Exact Mass: 1298.28
• IUPAC Name: 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3ccc5cc(-c6ccc(/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)s6)sc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4ccc3cc(-c4ccc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)cc1
• InChI: InChI=1S/C86H50N4O2S4/c1-47-13-23-55(24-14-47)85(56-25-15-48(2)16-26-56)71-41-68-64-34-22-52-38-76(74-36-32-60(94-74)40-70-78(54(45-89)46-90)62-10-6-8-12-66(62)82(70)92)96-84(52)80(64)86(57-27-17-49(3)18-28-57,58-29-19-50(4)20-30-58)72(68)42-67(71)63-33-21-51-37-75(95-83(51)79(63)85)73-35-31-59(93-73)39-69-77(53(43-87)44-88)61-9-5-7-11-65(61)81(69)91/h5-42H,1-4H3/b69-39-,70-40-
• InChIKey: ABKHANMVMYDRSE-MTZPXRKASA-N
• XLogP: 21.69
• TPSA: 129.30 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1299.64
LogP ≤ 5	21.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 140930470) is 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3ccc5cc(-c6ccc(/C=C7\C(=O)c8ccccc8C7=C(C#N)C#N)s6)sc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4ccc3cc(-c4ccc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)cc1.

What is the InChIKey of 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is ABKHANMVMYDRSE-MTZPXRKASA-N. The full InChI is InChI=1S/C86H50N4O2S4/c1-47-13-23-55(24-14-47)85(56-25-15-48(2)16-26-56)71-41-68-64-34-22-52-38-76(74-36-32-60(94-74)40-70-78(54(45-89)46-90)62-10-6-8-12-66(62)82(70)92)96-84(52)80(64)86(57-27-17-49(3)18-28-57,58-29-19-50(4)20-30-58)72(68)42-67(71)63-33-21-51-37-75(95-83(51)79(63)85)73-35-31-59(93-73)39-69-77(53(43-87)44-88)61-9-5-7-11-65(61)81(69)91/h5-42H,1-4H3/b69-39-,70-40-.

What are the key properties of 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1299.64 g/mol, XLogP of 21.69, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[22-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-13,13,26,26-tetrakis(4-methylphenyl)-10,23-dithiaheptacyclo[14.10.0.03,14.04,12.07,11.017,25.020,24]hexacosa-1(16),2,4(12),5,7(11),8,14,17(25),18,20(24),21-undecaen-9-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 140930470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).