2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C75H78F4N4O3S4 — CID 155191421

IUPAC2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCC(CC)COc1cc(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3CC(CC)CCCC)cc1C2(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C75H78F4N4O3S4/c1-9-17-21-43(13-5)25-47-26-50(27-56-67(48(38-80)39-81)52-30-60(76)62(78)32-54(52)69(56)84)87-71(47)65-34-58-72(89-65)73-59(75(58,36-44(14-6)22-18-10-2)37-45(15-7)23-19-11-3)35-66(90-73)74-64(86-42-46(16-8)24-20-12-4)29-51(88-74)28-57-68(49(40-82)41-83)53-31-61(77)63(79)33-55(53)70(57)85/h26-35,43-46H,9-25,36-37,42H2,1-8H3/b56-27-,57-28-
InChIKeyYVFWYWTZJANTFM-OHDJFAHQSA-N
MW1287.73 g/mol
LogP22.82
Rot. Bonds29

About 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 155191421) has the molecular formula C75H78F4N4O3S4 and a molecular weight of 1287.73 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID155191421
Molecular FormulaC75H78F4N4O3S4
Molecular Weight1287.73 g/mol
Exact Mass1286.49
IUPAC Name2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCC(CC)COc1cc(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3CC(CC)CCCC)cc1C2(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C75H78F4N4O3S4/c1-9-17-21-43(13-5)25-47-26-50(27-56-67(48(38-80)39-81)52-30-60(76)62(78)32-54(52)69(56)84)87-71(47)65-34-58-72(89-65)73-59(75(58,36-44(14-6)22-18-10-2)37-45(15-7)23-19-11-3)35-66(90-73)74-64(86-42-46(16-8)24-20-12-4)29-51(88-74)28-57-68(49(40-82)41-83)53-31-61(77)63(79)33-55(53)70(57)85/h26-35,43-46H,9-25,36-37,42H2,1-8H3/b56-27-,57-28-
InChIKeyYVFWYWTZJANTFM-OHDJFAHQSA-N
XLogP22.82
TPSA138.53 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds29
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001287.73
LogP ≤ 522.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

Analyze 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 155191421) is 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCC(CC)COc1cc(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc1-c1cc2c(s1)-c1sc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3CC(CC)CCCC)cc1C2(CC(CC)CCCC)CC(CC)CCCC.
What is the InChIKey of 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is YVFWYWTZJANTFM-OHDJFAHQSA-N. The full InChI is InChI=1S/C75H78F4N4O3S4/c1-9-17-21-43(13-5)25-47-26-50(27-56-67(48(38-80)39-81)52-30-60(76)62(78)32-54(52)69(56)84)87-71(47)65-34-58-72(89-65)73-59(75(58,36-44(14-6)22-18-10-2)37-45(15-7)23-19-11-3)35-66(90-73)74-64(86-42-46(16-8)24-20-12-4)29-51(88-74)28-57-68(49(40-82)41-83)53-31-61(77)63(79)33-55(53)70(57)85/h26-35,43-46H,9-25,36-37,42H2,1-8H3/b56-27-,57-28-.
What are the key properties of 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1287.73 g/mol, XLogP of 22.82, 29 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-7,7-bis(2-ethylhexyl)-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 155191421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).