2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile

C88H52N8O2S6 — CID 134408322

About 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile

2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile (PubChem CID 134408322) has the molecular formula C88H52N8O2S6 and a molecular weight of 1445.84 g/mol. Its IUPAC name is 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
• PubChem CID: 134408322
• Molecular Formula: C88H52N8O2S6
• Molecular Weight: 1445.84 g/mol
• Exact Mass: 1444.25
• IUPAC Name: 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3ccc5cc(-c6nc7sc(C/C=C8\C(=O)c9ccccc9C8=C(C#N)C#N)nc7s6)sc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4ccc3cc(-c4nc5sc(C/C=C6/C(=C(C#N)C#N)c7ccccc7C6O)nc5s4)sc23)cc1
• InChI: InChI=1S/C88H52N8O2S6/c1-45-13-23-53(24-14-45)87(54-25-15-46(2)16-26-54)67-39-66-60-32-22-50-38-70(82-96-86-84(104-82)94-72(102-86)36-34-64-74(52(43-91)44-92)58-10-6-8-12-62(58)78(64)98)100-80(50)76(60)88(55-27-17-47(3)18-28-55,56-29-19-48(4)20-30-56)68(66)40-65(67)59-31-21-49-37-69(99-79(49)75(59)87)81-95-85-83(103-81)93-71(101-85)35-33-63-73(51(41-89)42-90)57-9-5-7-11-61(57)77(63)97/h5-34,37-40,77,97H,35-36H2,1-4H3/b63-33-,64-34-
• InChIKey: KCOPOHCCGYOMGH-LDOMLAIQSA-N
• XLogP: 21.73
• TPSA: 184.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1445.84
LogP ≤ 5	21.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

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-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile (CID 134408322) is 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3ccc5cc(-c6nc7sc(C/C=C8\C(=O)c9ccccc9C8=C(C#N)C#N)nc7s6)sc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4ccc3cc(-c4nc5sc(C/C=C6/C(=C(C#N)C#N)c7ccccc7C6O)nc5s4)sc23)cc1.

What is the InChIKey of 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?

The InChIKey is KCOPOHCCGYOMGH-LDOMLAIQSA-N. The full InChI is InChI=1S/C88H52N8O2S6/c1-45-13-23-53(24-14-45)87(54-25-15-46(2)16-26-54)67-39-66-60-32-22-50-38-70(82-96-86-84(104-82)94-72(102-86)36-34-64-74(52(43-91)44-92)58-10-6-8-12-62(58)78(64)98)100-80(50)76(60)88(55-27-17-47(3)18-28-55,56-29-19-48(4)20-30-56)68(66)40-65(67)59-31-21-49-37-69(99-79(49)75(59)87)81-95-85-83(103-81)93-71(101-85)35-33-63-73(51(41-89)42-90)57-9-5-7-11-61(57)77(63)97/h5-34,37-40,77,97H,35-36H2,1-4H3/b63-33-,64-34-.

What are the key properties of 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile has a molecular weight of 1445.84 g/mol, XLogP of 21.73, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[2-[5-[22-[2-[(2Z)-2-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]ethyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-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]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]ethylidene]-3-hydroxy-3H-inden-1-ylidene]propanedinitrile is sourced from PubChem (CID 134408322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).