2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

C66H30F2N8O2S6 — CID 157160850

About 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile

2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 157160850) has the molecular formula C66H30F2N8O2S6 and a molecular weight of 1197.42 g/mol. Its IUPAC name is 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 157160850
• Molecular Formula: C66H30F2N8O2S6
• Molecular Weight: 1197.42 g/mol
• Exact Mass: 1196.08
• IUPAC Name: 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: CC1(C)c2cc3cc(-c4ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)c5nsnc45)sc3c(F)c2-c2sc3c4c(sc3c21)-c1c(cc2cc(-c3ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)c5nsnc35)sc2c1F)C4(C)C
• InChI: InChI=1S/C66H30F2N8O2S6/c1-65(2)41-19-29-21-43(37-15-13-27(53-55(37)75-83-73-53)17-39-45(31(23-69)24-70)33-9-5-7-11-35(33)57(39)77)79-59(29)51(67)47(41)61-49(65)63-64(81-61)50-62(82-63)48-42(66(50,3)4)20-30-22-44(80-60(30)52(48)68)38-16-14-28(54-56(38)76-84-74-54)18-40-46(32(25-71)26-72)34-10-6-8-12-36(34)58(40)78/h5-22H,1-4H3
• InChIKey: AMIXAEPPCBRELG-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 180.86 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1197.42
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
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-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 157160850) is 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CC1(C)c2cc3cc(-c4ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)c5nsnc45)sc3c(F)c2-c2sc3c4c(sc3c21)-c1c(cc2cc(-c3ccc(C=C5C(=O)c6ccccc6C5=C(C#N)C#N)c5nsnc35)sc2c1F)C4(C)C.

What is the InChIKey of 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is AMIXAEPPCBRELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H30F2N8O2S6/c1-65(2)41-19-29-21-43(37-15-13-27(53-55(37)75-83-73-53)17-39-45(31(23-69)24-70)33-9-5-7-11-35(33)57(39)77)79-59(29)51(67)47(41)61-49(65)63-64(81-61)50-62(82-63)48-42(66(50,3)4)20-30-22-44(80-60(30)52(48)68)38-16-14-28(54-56(38)76-84-74-54)18-40-46(32(25-71)26-72)34-10-6-8-12-36(34)58(40)78/h5-22H,1-4H3.

What are the key properties of 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?

2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1197.42 g/mol, XLogP of 17.79, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[4-[22-[7-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-2,1,3-benzothiadiazol-4-yl]-11,25-difluoro-3,3,17,17-tetramethyl-9,14,23,28-tetrathiaoctacyclo[13.13.0.02,13.04,12.06,10.016,27.018,26.020,24]octacosa-1(15),2(13),4(12),5,7,10,16(27),18(26),19,21,24-undecaen-8-yl]-2,1,3-benzothiadiazol-7-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 157160850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).