2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C84H44N8O2S7 — CID 134299855

About 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 134299855) has the molecular formula C84H44N8O2S7 and a molecular weight of 1421.80 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 134299855
• Molecular Formula: C84H44N8O2S7
• Molecular Weight: 1421.80 g/mol
• Exact Mass: 1420.16
• IUPAC Name: 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc5cc(-c6nc7sc(/C=C8\C(=O)c9ccccc9C8=C(C#N)C#N)nc7s6)ccc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4nc5sc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)nc5s4)sc23)cc1
• InChI: InChI=1S/C84H44N8O2S7/c1-41-13-22-48(23-14-41)83(49-24-15-42(2)16-25-49)61-33-58-62(32-57(61)74-70(83)56-30-21-45(31-63(56)95-74)77-91-81-79(100-77)89-66(98-81)34-59-68(46(37-85)38-86)52-9-5-7-11-54(52)72(59)93)84(50-26-17-43(3)18-27-50,51-28-19-44(4)20-29-51)71-75(58)96-64-36-65(97-76(64)71)78-92-82-80(101-78)90-67(99-82)35-60-69(47(39-87)40-88)53-10-6-8-12-55(53)73(60)94/h5-36H,1-4H3/b59-34-,60-35-
• InChIKey: HZMDLLOZCJUJMX-VLPAYYMESA-N
• XLogP: 21.77
• TPSA: 180.86 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1421.80
LogP ≤ 5	21.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

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-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 134299855) is 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is Cc1ccc(C2(c3ccc(C)cc3)c3cc4c(cc3-c3sc5cc(-c6nc7sc(/C=C8\C(=O)c9ccccc9C8=C(C#N)C#N)nc7s6)ccc5c32)C(c2ccc(C)cc2)(c2ccc(C)cc2)c2c-4sc3cc(-c4nc5sc(/C=C6\C(=O)c7ccccc7C6=C(C#N)C#N)nc5s4)sc23)cc1.

What is the InChIKey of 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is HZMDLLOZCJUJMX-VLPAYYMESA-N. The full InChI is InChI=1S/C84H44N8O2S7/c1-41-13-22-48(23-14-41)83(49-24-15-42(2)16-25-49)61-33-58-62(32-57(61)74-70(83)56-30-21-45(31-63(56)95-74)77-91-81-79(100-77)89-66(98-81)34-59-68(46(37-85)38-86)52-9-5-7-11-54(52)72(59)93)84(50-26-17-43(3)18-27-50,51-28-19-44(4)20-29-51)71-75(58)96-64-36-65(97-76(64)71)78-92-82-80(101-78)90-67(99-82)35-60-69(47(39-87)40-88)53-10-6-8-12-55(53)73(60)94/h5-36H,1-4H3/b59-34-,60-35-.

What are the key properties of 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1421.80 g/mol, XLogP of 21.77, 8 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[8-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-[1,3]thiazolo[5,4-d][1,3]thiazol-5-yl]-12,12,25,25-tetrakis(4-methylphenyl)-5,9,17-trithiaheptacyclo[13.10.0.03,13.04,11.06,10.016,24.018,23]pentacosa-1,3(13),4(11),6(10),7,14,16(24),18(23),19,21-decaen-20-yl]-[1,3]thiazolo[5,4-d][1,3]thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 134299855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).