2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C73H74F4N4O4S4 — CID 146171590

IUPAC2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3OC(CC)CCCC)sc2-c2sc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3OC(CC)CCCC)cc21
InChIInChI=1S/C73H74F4N4O4S4/c1-9-17-21-41(13-5)35-73(36-42(14-6)22-18-10-2)55-33-63(71-61(84-45(15-7)23-19-11-3)27-47(86-71)25-53-65(43(37-78)38-79)49-29-57(74)59(76)31-51(49)67(53)82)88-69(55)70-56(73)34-64(89-70)72-62(85-46(16-8)24-20-12-4)28-48(87-72)26-54-66(44(39-80)40-81)50-30-58(75)60(77)32-52(50)68(54)83/h25-34,41-42,45-46H,9-24,35-36H2,1-8H3/b53-25-,54-26-
InChIKeyAUHHHAPUIZITRM-LPJROSSLSA-N
MW1275.68 g/mol
LogP22.16
Rot. Bonds28

About 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 146171590) has the molecular formula C73H74F4N4O4S4 and a molecular weight of 1275.68 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID146171590
Molecular FormulaC73H74F4N4O4S4
Molecular Weight1275.68 g/mol
Exact Mass1274.45
IUPAC Name2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3OC(CC)CCCC)sc2-c2sc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3OC(CC)CCCC)cc21
InChIInChI=1S/C73H74F4N4O4S4/c1-9-17-21-41(13-5)35-73(36-42(14-6)22-18-10-2)55-33-63(71-61(84-45(15-7)23-19-11-3)27-47(86-71)25-53-65(43(37-78)38-79)49-29-57(74)59(76)31-51(49)67(53)82)88-69(55)70-56(73)34-64(89-70)72-62(85-46(16-8)24-20-12-4)28-48(87-72)26-54-66(44(39-80)40-81)50-30-58(75)60(77)32-52(50)68(54)83/h25-34,41-42,45-46H,9-24,35-36H2,1-8H3/b53-25-,54-26-
InChIKeyAUHHHAPUIZITRM-LPJROSSLSA-N
XLogP22.16
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001275.68
LogP ≤ 522.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 146171590) is 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCC(CC)CC1(CC(CC)CCCC)c2cc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3OC(CC)CCCC)sc2-c2sc(-c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)cc3OC(CC)CCCC)cc21.
What is the InChIKey of 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is AUHHHAPUIZITRM-LPJROSSLSA-N. The full InChI is InChI=1S/C73H74F4N4O4S4/c1-9-17-21-41(13-5)35-73(36-42(14-6)22-18-10-2)55-33-63(71-61(84-45(15-7)23-19-11-3)27-47(86-71)25-53-65(43(37-78)38-79)49-29-57(74)59(76)31-51(49)67(53)82)88-69(55)70-56(73)34-64(89-70)72-62(85-46(16-8)24-20-12-4)28-48(87-72)26-54-66(44(39-80)40-81)50-30-58(75)60(77)32-52(50)68(54)83/h25-34,41-42,45-46H,9-24,35-36H2,1-8H3/b53-25-,54-26-.
What are the key properties of 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1275.68 g/mol, XLogP of 22.16, 28 rotatable bonds, 0 hydrogen bond donors, and 12 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-heptan-3-yloxythiophen-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-heptan-3-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146171590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).