2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C84H90F4N8O2S5 — CID 163203731

IUPAC2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCC(CCCC)Cc1c(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CC(CCCC)CCCCCC)c(/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
InChIInChI=1S/C84H90F4N8O2S5/c1-9-17-23-25-31-49(29-21-13-5)33-57-65(39-59-67(51(41-89)42-90)53-35-61(85)63(87)37-55(53)77(59)97)99-83-75-81(101-79(57)83)69-71-72(94-103-93-71)70-74(73(69)95(75)45-47(15-7)27-19-11-3)96(46-48(16-8)28-20-12-4)76-82(70)102-80-58(34-50(30-22-14-6)32-26-24-18-10-2)66(100-84(76)80)40-60-68(52(43-91)44-92)54-36-62(86)64(88)38-56(54)78(60)98/h35-40,47-50H,9-34,45-46H2,1-8H3/b59-39-,60-40-
InChIKeyFEYTYIZASAKNCE-XHZAAJAGSA-N
MW1480.02 g/mol
LogP26.25
Rot. Bonds34

About 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 163203731) has the molecular formula C84H90F4N8O2S5 and a molecular weight of 1480.02 g/mol. Its IUPAC name is 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID163203731
Molecular FormulaC84H90F4N8O2S5
Molecular Weight1480.02 g/mol
Exact Mass1478.57
IUPAC Name2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCC(CCCC)Cc1c(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CC(CCCC)CCCCCC)c(/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21
InChIInChI=1S/C84H90F4N8O2S5/c1-9-17-23-25-31-49(29-21-13-5)33-57-65(39-59-67(51(41-89)42-90)53-35-61(85)63(87)37-55(53)77(59)97)99-83-75-81(101-79(57)83)69-71-72(94-103-93-71)70-74(73(69)95(75)45-47(15-7)27-19-11-3)96(46-48(16-8)28-20-12-4)76-82(70)102-80-58(34-50(30-22-14-6)32-26-24-18-10-2)66(100-84(76)80)40-60-68(52(43-91)44-92)54-36-62(86)64(88)38-56(54)78(60)98/h35-40,47-50H,9-34,45-46H2,1-8H3/b59-39-,60-40-
InChIKeyFEYTYIZASAKNCE-XHZAAJAGSA-N
XLogP26.25
TPSA164.94 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds34
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001480.02
LogP ≤ 526.25
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-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-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-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 163203731) is 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCC(CCCC)Cc1c(/C=C2\C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CC(CCCC)CCCCCC)c(/C=C7\C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CC(CC)CCCC)c4c3n(CC(CC)CCCC)c21.
What is the InChIKey of 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is FEYTYIZASAKNCE-XHZAAJAGSA-N. The full InChI is InChI=1S/C84H90F4N8O2S5/c1-9-17-23-25-31-49(29-21-13-5)33-57-65(39-59-67(51(41-89)42-90)53-35-61(85)63(87)37-55(53)77(59)97)99-83-75-81(101-79(57)83)69-71-72(94-103-93-71)70-74(73(69)95(75)45-47(15-7)27-19-11-3)96(46-48(16-8)28-20-12-4)76-82(70)102-80-58(34-50(30-22-14-6)32-26-24-18-10-2)66(100-84(76)80)40-60-68(52(43-91)44-92)54-36-62(86)64(88)38-56(54)78(60)98/h35-40,47-50H,9-34,45-46H2,1-8H3/b59-39-,60-40-.
What are the key properties of 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1480.02 g/mol, XLogP of 26.25, 34 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[8,22-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-ethylhexyl)-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]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 163203731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).