2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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

C94H96F4N8O6S5Si3 — CID 171400317

IUPAC2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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
SMILESCCCCCCOc1ccc(-c2c(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc3c2sc2c4c5nsnc5c5c6sc7c(-c8ccc(OCCCCCC)cc8)c(/C=C/C=C8\C(=O)c9cc(F)c(F)cc9C8=C(C#N)C#N)sc7c6n(CCC(CC)CCCC)c5c4n(CCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c32)cc1
InChIInChI=1S/C94H96F4N8O6S5Si3/c1-12-16-19-24-45-109-61-38-34-57(35-39-61)77-73(32-27-30-63-75(59(52-99)53-100)65-48-69(95)71(97)50-67(65)87(63)107)113-93-85-89(115-91(77)93)79-81-82(104-117-103-81)80-84(83(79)105(85)43-23-21-22-26-47-120(11,111-118(5,6)7)112-119(8,9)10)106(44-42-56(15-4)29-18-14-3)86-90(80)116-92-78(58-36-40-62(41-37-58)110-46-25-20-17-13-2)74(114-94(86)92)33-28-31-64-76(60(54-101)55-102)66-49-70(96)72(98)51-68(66)88(64)108/h27-28,30-41,48-51,56H,12-26,29,42-47H2,1-11H3/b32-27+,33-28+,63-30-,64-31-
InChIKeyPNLFXRBVNTVUMT-QDWJUGKWSA-N
MW1754.44 g/mol
LogP28.48
Rot. Bonds36

About 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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 171400317) has the molecular formula C94H96F4N8O6S5Si3 and a molecular weight of 1754.44 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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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 CID171400317
Molecular FormulaC94H96F4N8O6S5Si3
Molecular Weight1754.44 g/mol
Exact Mass1752.53
IUPAC Name2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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
SMILESCCCCCCOc1ccc(-c2c(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc3c2sc2c4c5nsnc5c5c6sc7c(-c8ccc(OCCCCCC)cc8)c(/C=C/C=C8\C(=O)c9cc(F)c(F)cc9C8=C(C#N)C#N)sc7c6n(CCC(CC)CCCC)c5c4n(CCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)c32)cc1
InChIInChI=1S/C94H96F4N8O6S5Si3/c1-12-16-19-24-45-109-61-38-34-57(35-39-61)77-73(32-27-30-63-75(59(52-99)53-100)65-48-69(95)71(97)50-67(65)87(63)107)113-93-85-89(115-91(77)93)79-81-82(104-117-103-81)80-84(83(79)105(85)43-23-21-22-26-47-120(11,111-118(5,6)7)112-119(8,9)10)106(44-42-56(15-4)29-18-14-3)86-90(80)116-92-78(58-36-40-62(41-37-58)110-46-25-20-17-13-2)74(114-94(86)92)33-28-31-64-76(60(54-101)55-102)66-49-70(96)72(98)51-68(66)88(64)108/h27-28,30-41,48-51,56H,12-26,29,42-47H2,1-11H3/b32-27+,33-28+,63-30-,64-31-
InChIKeyPNLFXRBVNTVUMT-QDWJUGKWSA-N
XLogP28.48
TPSA201.86 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds36
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001754.44
LogP ≤ 528.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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': 'heavy_metal', '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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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 171400317) is 2-[(2Z)-2-[(E)-3-[23-[(E,3Z)-3-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]prop-1-enyl]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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 CCCCCCOc1ccc(-c2c(/C=C/C=C3\C(=O)c4cc(F)c(F)cc4C3=C(C#N)C#N)sc3c2sc2c4c5nsnc5c5c6sc7c(-c8ccc(OCCCCCC)cc8)c(/C=C/C=C8\C(=O)c9cc(F)c(F)cc9C8=C(C#N)C#N)sc7c6n(CCC(CC)CCCC)c5c4n(CCCCCC[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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 PNLFXRBVNTVUMT-QDWJUGKWSA-N. The full InChI is InChI=1S/C94H96F4N8O6S5Si3/c1-12-16-19-24-45-109-61-38-34-57(35-39-61)77-73(32-27-30-63-75(59(52-99)53-100)65-48-69(95)71(97)50-67(65)87(63)107)113-93-85-89(115-91(77)93)79-81-82(104-117-103-81)80-84(83(79)105(85)43-23-21-22-26-47-120(11,111-118(5,6)7)112-119(8,9)10)106(44-42-56(15-4)29-18-14-3)86-90(80)116-92-78(58-36-40-62(41-37-58)110-46-25-20-17-13-2)74(114-94(86)92)33-28-31-64-76(60(54-101)55-102)66-49-70(96)72(98)51-68(66)88(64)108/h27-28,30-41,48-51,56H,12-26,29,42-47H2,1-11H3/b32-27+,33-28+,63-30-,64-31-.
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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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 1754.44 g/mol, XLogP of 28.48, 36 rotatable bonds, 0 hydrogen bond donors, and 19 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]-27-(3-ethylheptyl)-8,22-bis(4-hexoxyphenyl)-3-[6-[methyl-bis(trimethylsilyloxy)silyl]hexyl]-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 171400317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).