2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C84H48N4O2S5 — CID 161456315

About 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 161456315) has the molecular formula C84H48N4O2S5 and a molecular weight of 1305.67 g/mol. Its IUPAC name is 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 161456315
• Molecular Formula: C84H48N4O2S5
• Molecular Weight: 1305.67 g/mol
• Exact Mass: 1304.24
• IUPAC Name: 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5cc(-c6ccc(C=C7C(=O)c8ccccc8C7=C(C#N)C#N)s6)sc5cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)cc1
• InChI: InChI=1S/C84H48N4O2S5/c1-45-13-21-52(22-14-45)83(53-23-15-46(2)16-24-53)67-38-64-68(37-63(67)62-33-49-34-73(93-72(49)39-69(62)83)70-31-29-56(91-70)35-65-76(50(41-85)42-86)58-9-5-7-11-60(58)79(65)89)84(54-25-17-47(3)18-26-54,55-27-19-48(4)20-28-55)78-81(64)95-75-40-74(94-82(75)78)71-32-30-57(92-71)36-66-77(51(43-87)44-88)59-10-6-8-12-61(59)80(66)90/h5-40H,1-4H3
• InChIKey: WBEVILSZPPLFAQ-UHFFFAOYSA-N
• XLogP: 21.76
• TPSA: 129.30 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1305.67
LogP ≤ 5	21.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 161456315) is 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3cc5cc(-c6ccc(C=C7C(=O)c8ccccc8C7=C(C#N)C#N)s6)sc5cc32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)cc1.

What is the InChIKey of 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is WBEVILSZPPLFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H48N4O2S5/c1-45-13-21-52(22-14-45)83(53-23-15-46(2)16-24-53)67-38-64-68(37-63(67)62-33-49-34-73(93-72(49)39-69(62)83)70-31-29-56(91-70)35-65-76(50(41-85)42-86)58-9-5-7-11-60(58)79(65)89)84(54-25-17-47(3)18-26-54,55-27-19-48(4)20-28-55)78-81(64)95-75-40-74(94-82(75)78)71-32-30-57(92-71)36-66-77(51(43-87)44-88)59-10-6-8-12-61(59)80(66)90/h5-40H,1-4H3.

What are the key properties of 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1305.67 g/mol, XLogP of 21.76, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[5-[8-[5-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,21-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,22]pentacosa-1,3(13),4(11),6(10),7,14,16(24),17,19,22-decaen-20-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 161456315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).