2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C54H26N6O2S7 — CID 147798667

About 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 147798667) has the molecular formula C54H26N6O2S7 and a molecular weight of 1015.31 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 147798667
• Molecular Formula: C54H26N6O2S7
• Molecular Weight: 1015.31 g/mol
• Exact Mass: 1014.02
• IUPAC Name: 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CC1(C)c2c(sc3c2C(C)(C)c2c-3sc3cc(-c4cnc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)-c2sc3cc(-c4cnc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc3c21
• InChI: InChI=1S/C54H26N6O2S7/c1-53(2)41-42-50(52-44(54(42,3)4)48-34(68-52)16-32(66-48)36-22-60-38(64-36)14-30-40(24(19-57)20-58)26-10-6-8-12-28(26)46(30)62)69-49(41)51-43(53)47-33(67-51)15-31(65-47)35-21-59-37(63-35)13-29-39(23(17-55)18-56)25-9-5-7-11-27(25)45(29)61/h5-16,21-22H,1-4H3/b29-13-,30-14-
• InChIKey: HLBLMQVWCLSMHK-VVAFTLCXSA-N
• XLogP: 15.32
• TPSA: 155.08 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1015.31
LogP ≤ 5	15.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 147798667) is 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CC1(C)c2c(sc3c2C(C)(C)c2c-3sc3cc(-c4cnc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc23)-c2sc3cc(-c4cnc(/C=C5\C(=O)c6ccccc6C5=C(C#N)C#N)s4)sc3c21.

What is the InChIKey of 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is HLBLMQVWCLSMHK-VVAFTLCXSA-N. The full InChI is InChI=1S/C54H26N6O2S7/c1-53(2)41-42-50(52-44(54(42,3)4)48-34(68-52)16-32(66-48)36-22-60-38(64-36)14-30-40(24(19-57)20-58)26-10-6-8-12-28(26)46(30)62)69-49(41)51-43(53)47-33(67-51)15-31(65-47)35-21-59-37(63-35)13-29-39(23(17-55)18-56)25-9-5-7-11-27(25)45(29)61/h5-16,21-22H,1-4H3/b29-13-,30-14-.

What are the key properties of 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1015.31 g/mol, XLogP of 15.32, 4 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[5-[19-[2-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-1,3-thiazol-5-yl]-3,3,23,23-tetramethyl-6,10,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]-1,3-thiazol-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 147798667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).