2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C101H104F4N8O2S5 — CID 171400325

IUPAC2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCc1ccc(-c2c(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc3c2sc2c4c5nsnc5c5c6sc7c(-c8ccc(CCCCCCCC)cc8)c(/C=C/C=C8\C(=O)c9cc(F)c(F)cc9C8=C(C#N)C#N)sc7c6n(CC(CCCCCC)CCCCCCCC)c5c4n(CCC(CC)CCCC)c32)cc1
InChIInChI=1S/C101H104F4N8O2S5/c1-7-13-18-22-25-29-35-63-43-47-66(48-44-63)84-80(41-32-39-70-82(68(57-106)58-107)72-53-76(102)78(104)55-74(72)94(70)114)116-100-92-96(118-98(84)100)86-88-89(111-120-110-88)87-91(90(86)112(92)52-51-62(12-6)34-17-11-5)113(61-65(37-28-21-16-10-4)38-31-27-24-20-15-9-3)93-97(87)119-99-85(67-49-45-64(46-50-67)36-30-26-23-19-14-8-2)81(117-101(93)99)42-33-40-71-83(69(59-108)60-109)73-54-77(103)79(105)56-75(73)95(71)115/h32-33,39-50,53-56,62,65H,7-31,34-38,51-52,61H2,1-6H3/b41-32+,42-33+,70-39-,71-40-
InChIKeyYRPWYCUAWQOJSM-XBMHSSAKSA-N
MW1698.32 g/mol
LogP31.37
Rot. Bonds41

About 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 171400325) has the molecular formula C101H104F4N8O2S5 and a molecular weight of 1698.32 g/mol. Its IUPAC name is 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID171400325
Molecular FormulaC101H104F4N8O2S5
Molecular Weight1698.32 g/mol
Exact Mass1696.68
IUPAC Name2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCc1ccc(-c2c(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc3c2sc2c4c5nsnc5c5c6sc7c(-c8ccc(CCCCCCCC)cc8)c(/C=C/C=C8\C(=O)c9cc(F)c(F)cc9C8=C(C#N)C#N)sc7c6n(CC(CCCCCC)CCCCCCCC)c5c4n(CCC(CC)CCCC)c32)cc1
InChIInChI=1S/C101H104F4N8O2S5/c1-7-13-18-22-25-29-35-63-43-47-66(48-44-63)84-80(41-32-39-70-82(68(57-106)58-107)72-53-76(102)78(104)55-74(72)94(70)114)116-100-92-96(118-98(84)100)86-88-89(111-120-110-88)87-91(90(86)112(92)52-51-62(12-6)34-17-11-5)113(61-65(37-28-21-16-10-4)38-31-27-24-20-15-9-3)93-97(87)119-99-85(67-49-45-64(46-50-67)36-30-26-23-19-14-8-2)81(117-101(93)99)42-33-40-71-83(69(59-108)60-109)73-54-77(103)79(105)56-75(73)95(71)115/h32-33,39-50,53-56,62,65H,7-31,34-38,51-52,61H2,1-6H3/b41-32+,42-33+,70-39-,71-40-
InChIKeyYRPWYCUAWQOJSM-XBMHSSAKSA-N
XLogP31.37
TPSA164.94 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds41
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001698.32
LogP ≤ 531.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-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-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 171400325) is 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCc1ccc(-c2c(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc3c2sc2c4c5nsnc5c5c6sc7c(-c8ccc(CCCCCCCC)cc8)c(/C=C/C=C8\C(=O)c9cc(F)c(F)cc9C8=C(C#N)C#N)sc7c6n(CC(CCCCCC)CCCCCCCC)c5c4n(CCC(CC)CCCC)c32)cc1.
What is the InChIKey of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is YRPWYCUAWQOJSM-XBMHSSAKSA-N. The full InChI is InChI=1S/C101H104F4N8O2S5/c1-7-13-18-22-25-29-35-63-43-47-66(48-44-63)84-80(41-32-39-70-82(68(57-106)58-107)72-53-76(102)78(104)55-74(72)94(70)114)116-100-92-96(118-98(84)100)86-88-89(111-120-110-88)87-91(90(86)112(92)52-51-62(12-6)34-17-11-5)113(61-65(37-28-21-16-10-4)38-31-27-24-20-15-9-3)93-97(87)119-99-85(67-49-45-64(46-50-67)36-30-26-23-19-14-8-2)81(117-101(93)99)42-33-40-71-83(69(59-108)60-109)73-54-77(103)79(105)56-75(73)95(71)115/h32-33,39-50,53-56,62,65H,7-31,34-38,51-52,61H2,1-6H3/b41-32+,42-33+,70-39-,71-40-.
What are the key properties of 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1698.32 g/mol, XLogP of 31.37, 41 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-3-(3-ethylheptyl)-27-(2-hexyldecyl)-8,22-bis(4-octylphenyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaen-7-yl]prop-2-enylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 171400325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).