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

C90H82N4O2S2 — CID 139360014

IUPAC2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)s3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)s2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C90H82N4O2S2/c1-9-11-13-15-17-23-45-89(46-24-18-16-14-12-10-2)77-47-57(81-43-39-65(97-81)49-75-83(59(53-91)54-92)69-25-19-21-27-71(69)85(75)95)29-41-67(77)73-52-80-74(51-78(73)89)68-42-30-58(82-44-40-66(98-82)50-76-84(60(55-93)56-94)70-26-20-22-28-72(70)86(76)96)48-79(68)90(80,63-35-31-61(32-36-63)87(3,4)5)64-37-33-62(34-38-64)88(6,7)8/h19-22,25-44,47-52H,9-18,23-24,45-46H2,1-8H3/b75-49-,76-50-
InChIKeyUQSXUZQRJISYJF-UJANMLRWSA-N
MW1315.81 g/mol
LogP24.03
Rot. Bonds20

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

2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 139360014) has the molecular formula C90H82N4O2S2 and a molecular weight of 1315.81 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID139360014
Molecular FormulaC90H82N4O2S2
Molecular Weight1315.81 g/mol
Exact Mass1314.59
IUPAC Name2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)s3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)s2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C90H82N4O2S2/c1-9-11-13-15-17-23-45-89(46-24-18-16-14-12-10-2)77-47-57(81-43-39-65(97-81)49-75-83(59(53-91)54-92)69-25-19-21-27-71(69)85(75)95)29-41-67(77)73-52-80-74(51-78(73)89)68-42-30-58(82-44-40-66(98-82)50-76-84(60(55-93)56-94)70-26-20-22-28-72(70)86(76)96)48-79(68)90(80,63-35-31-61(32-36-63)87(3,4)5)64-37-33-62(34-38-64)88(6,7)8/h19-22,25-44,47-52H,9-18,23-24,45-46H2,1-8H3/b75-49-,76-50-
InChIKeyUQSXUZQRJISYJF-UJANMLRWSA-N
XLogP24.03
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.81
LogP ≤ 524.03
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'}

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile (CID 139360014) is 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCC1(CCCCCCCC)c2cc(-c3ccc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)s3)ccc2-c2cc3c(cc21)-c1ccc(-c2ccc(/C=C4\C(=O)c5ccccc5C4=C(C#N)C#N)s2)cc1C3(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is UQSXUZQRJISYJF-UJANMLRWSA-N. The full InChI is InChI=1S/C90H82N4O2S2/c1-9-11-13-15-17-23-45-89(46-24-18-16-14-12-10-2)77-47-57(81-43-39-65(97-81)49-75-83(59(53-91)54-92)69-25-19-21-27-71(69)85(75)95)29-41-67(77)73-52-80-74(51-78(73)89)68-42-30-58(82-44-40-66(98-82)50-76-84(60(55-93)56-94)70-26-20-22-28-72(70)86(76)96)48-79(68)90(80,63-35-31-61(32-36-63)87(3,4)5)64-37-33-62(34-38-64)88(6,7)8/h19-22,25-44,47-52H,9-18,23-24,45-46H2,1-8H3/b75-49-,76-50-.
What are the key properties of 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1315.81 g/mol, XLogP of 24.03, 20 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[5-[6,6-bis(4-tert-butylphenyl)-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-12,12-dioctylindeno[1,2-b]fluoren-8-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 139360014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).