2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C90H78F4N4O2S2 — CID 155313977

IUPAC2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C90H78F4N4O2S2/c1-9-11-13-15-17-19-33-89(34-20-18-16-14-12-10-2)75-37-53(55-35-63(101-51-55)39-73-83(57(47-95)48-96)69-43-79(91)81(93)45-71(69)85(73)99)21-31-65(75)67-42-78-68(41-76(67)89)66-32-22-54(56-36-64(102-52-56)40-74-84(58(49-97)50-98)70-44-80(92)82(94)46-72(70)86(74)100)38-77(66)90(78,61-27-23-59(24-28-61)87(3,4)5)62-29-25-60(26-30-62)88(6,7)8/h21-32,35-46,51-52H,9-20,33-34H2,1-8H3/b73-39-,74-40-
InChIKeyVSQZNRGKZHWAIO-XVQCUMIFSA-N
MW1387.77 g/mol
LogP24.59
Rot. Bonds20

About 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 155313977) has the molecular formula C90H78F4N4O2S2 and a molecular weight of 1387.77 g/mol. Its IUPAC name is 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID155313977
Molecular FormulaC90H78F4N4O2S2
Molecular Weight1387.77 g/mol
Exact Mass1386.55
IUPAC Name2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C90H78F4N4O2S2/c1-9-11-13-15-17-19-33-89(34-20-18-16-14-12-10-2)75-37-53(55-35-63(101-51-55)39-73-83(57(47-95)48-96)69-43-79(91)81(93)45-71(69)85(73)99)21-31-65(75)67-42-78-68(41-76(67)89)66-32-22-54(56-36-64(102-52-56)40-74-84(58(49-97)50-98)70-44-80(92)82(94)46-72(70)86(74)100)38-77(66)90(78,61-27-23-59(24-28-61)87(3,4)5)62-29-25-60(26-30-62)88(6,7)8/h21-32,35-46,51-52H,9-20,33-34H2,1-8H3/b73-39-,74-40-
InChIKeyVSQZNRGKZHWAIO-XVQCUMIFSA-N
XLogP24.59
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001387.77
LogP ≤ 524.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 155313977) is 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCC1(CCCCCCCC)c2cc(-c3csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c3)ccc2-c2cc3c(cc21)-c1ccc(-c2csc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is VSQZNRGKZHWAIO-XVQCUMIFSA-N. The full InChI is InChI=1S/C90H78F4N4O2S2/c1-9-11-13-15-17-19-33-89(34-20-18-16-14-12-10-2)75-37-53(55-35-63(101-51-55)39-73-83(57(47-95)48-96)69-43-79(91)81(93)45-71(69)85(73)99)21-31-65(75)67-42-78-68(41-76(67)89)66-32-22-54(56-36-64(102-52-56)40-74-84(58(49-97)50-98)70-44-80(92)82(94)46-72(70)86(74)100)38-77(66)90(78,61-27-23-59(24-28-61)87(3,4)5)62-29-25-60(26-30-62)88(6,7)8/h21-32,35-46,51-52H,9-20,33-34H2,1-8H3/b73-39-,74-40-.
What are the key properties of 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1387.77 g/mol, XLogP of 24.59, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[4-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-3-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 155313977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).