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

C83H94F4N4O4S4 — CID 146171591

IUPAC2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCC(CCCC)Oc1cc(/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)cc3OC(CCCC)CCCCCCC)cc1C2(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C83H94F4N4O4S4/c1-9-17-23-25-27-33-55(31-21-13-5)94-71-37-57(35-63-75(53(47-88)48-89)59-39-67(84)69(86)41-61(59)77(63)92)96-81(71)73-43-65-79(98-73)80-66(83(65,45-51(15-7)29-19-11-3)46-52(16-8)30-20-12-4)44-74(99-80)82-72(95-56(32-22-14-6)34-28-26-24-18-10-2)38-58(97-82)36-64-76(54(49-90)50-91)60-40-68(85)70(87)42-62(60)78(64)93/h35-44,51-52,55-56H,9-34,45-46H2,1-8H3/b63-35-,64-36-
InChIKeyRMXPHHXNHNIERS-LDLNLINNSA-N
MW1415.95 g/mol
LogP26.06
Rot. Bonds38

About 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-dodecan-5-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-dodecan-5-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-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 146171591) has the molecular formula C83H94F4N4O4S4 and a molecular weight of 1415.95 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-dodecan-5-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-dodecan-5-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-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID146171591
Molecular FormulaC83H94F4N4O4S4
Molecular Weight1415.95 g/mol
Exact Mass1414.61
IUPAC Name2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCC(CCCC)Oc1cc(/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)cc3OC(CCCC)CCCCCCC)cc1C2(CC(CC)CCCC)CC(CC)CCCC
InChIInChI=1S/C83H94F4N4O4S4/c1-9-17-23-25-27-33-55(31-21-13-5)94-71-37-57(35-63-75(53(47-88)48-89)59-39-67(84)69(86)41-61(59)77(63)92)96-81(71)73-43-65-79(98-73)80-66(83(65,45-51(15-7)29-19-11-3)46-52(16-8)30-20-12-4)44-74(99-80)82-72(95-56(32-22-14-6)34-28-26-24-18-10-2)38-58(97-82)36-64-76(54(49-90)50-91)60-40-68(85)70(87)42-62(60)78(64)93/h35-44,51-52,55-56H,9-34,45-46H2,1-8H3/b63-35-,64-36-
InChIKeyRMXPHHXNHNIERS-LDLNLINNSA-N
XLogP26.06
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds38
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001415.95
LogP ≤ 526.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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-dodecan-5-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-dodecan-5-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-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 146171591) is 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-dodecan-5-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-dodecan-5-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-dodecan-5-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-dodecan-5-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-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCC(CCCC)Oc1cc(/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)cc3OC(CCCC)CCCCCCC)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-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is RMXPHHXNHNIERS-LDLNLINNSA-N. The full InChI is InChI=1S/C83H94F4N4O4S4/c1-9-17-23-25-27-33-55(31-21-13-5)94-71-37-57(35-63-75(53(47-88)48-89)59-39-67(84)69(86)41-61(59)77(63)92)96-81(71)73-43-65-79(98-73)80-66(83(65,45-51(15-7)29-19-11-3)46-52(16-8)30-20-12-4)44-74(99-80)82-72(95-56(32-22-14-6)34-28-26-24-18-10-2)38-58(97-82)36-64-76(54(49-90)50-91)60-40-68(85)70(87)42-62(60)78(64)93/h35-44,51-52,55-56H,9-34,45-46H2,1-8H3/b63-35-,64-36-.
What are the key properties of 2-[(2Z)-2-[[5-[10-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-dodecan-5-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-dodecan-5-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-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1415.95 g/mol, XLogP of 26.06, 38 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-dodecan-5-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-dodecan-5-yloxythiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146171591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).