(2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

C94H90F4N8O2S9 — CID 160585191

About (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (PubChem CID 160585191) has the molecular formula C94H90F4N8O2S9 and a molecular weight of 1728.40 g/mol. Its IUPAC name is (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

• Compound Name: (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• PubChem CID: 160585191
• Molecular Formula: C94H90F4N8O2S9
• Molecular Weight: 1728.40 g/mol
• Exact Mass: 1726.46
• IUPAC Name: (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
• SMILES: [C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc(-c4sc5c(sc6c7c8nsnc8c8c9sc%10c(CCCCCCCCCCC)c(-c%11cc%12sc(/C=C%13\C(=O)c%14cc(F)c(F)cc%14\C%13=C(\C#N)[N+]#[C-])cc%12s%11)sc%10c9n(CC(CC)CCCC)c8c7n(CC(CC)CCCC)c56)c4CCCCCCCCCCC)cc3s2)\C(=O)c2cc(F)c(F)cc2\1
• InChI: InChI=1S/C94H90F4N8O2S9/c1-9-15-19-21-23-25-27-29-31-35-55-87(73-45-71-69(111-73)39-53(109-71)37-61-75(67(47-99)101-7)57-41-63(95)65(97)43-59(57)85(61)107)113-93-83-91(115-89(55)93)77-79-80(104-117-103-79)78-82(81(77)105(83)49-51(13-5)33-17-11-3)106(50-52(14-6)34-18-12-4)84-92(78)116-90-56(36-32-30-28-26-24-22-20-16-10-2)88(114-94(84)90)74-46-72-70(112-74)40-54(110-72)38-62-76(68(48-100)102-8)58-42-64(96)66(98)44-60(58)86(62)108/h37-46,51-52H,9-36,49-50H2,1-6H3/b61-37-,62-38-,75-67-,76-68+
• InChIKey: IUMPDDBTHGEPQO-MFGQSHTNSA-N
• XLogP: 32.35
• TPSA: 126.08 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 36
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1728.40
LogP ≤ 5	32.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The IUPAC name of (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile (CID 160585191) is (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile.

What is the SMILES notation for (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The canonical SMILES for (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C\c2cc3sc(-c4sc5c(sc6c7c8nsnc8c8c9sc%10c(CCCCCCCCCCC)c(-c%11cc%12sc(/C=C%13\C(=O)c%14cc(F)c(F)cc%14\C%13=C(\C#N)[N+]#[C-])cc%12s%11)sc%10c9n(CC(CC)CCCC)c8c7n(CC(CC)CCCC)c56)c4CCCCCCCCCCC)cc3s2)\C(=O)c2cc(F)c(F)cc2\1.

What is the InChIKey of (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

The InChIKey is IUMPDDBTHGEPQO-MFGQSHTNSA-N. The full InChI is InChI=1S/C94H90F4N8O2S9/c1-9-15-19-21-23-25-27-29-31-35-55-87(73-45-71-69(111-73)39-53(109-71)37-61-75(67(47-99)101-7)57-41-63(95)65(97)43-59(57)85(61)107)113-93-83-91(115-89(55)93)77-79-80(104-117-103-79)78-82(81(77)105(83)49-51(13-5)33-17-11-3)106(50-52(14-6)34-18-12-4)84-92(78)116-90-56(36-32-30-28-26-24-22-20-16-10-2)88(114-94(84)90)74-46-72-70(112-74)40-54(110-72)38-62-76(68(48-100)102-8)58-42-64(96)66(98)44-60(58)86(62)108/h37-46,51-52H,9-36,49-50H2,1-6H3/b61-37-,62-38-,75-67-,76-68+.

What are the key properties of (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile?

(2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1728.40 g/mol, XLogP of 32.35, 36 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2Z)-2-[[5-[23-[2-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thieno[3,2-b]thiophen-5-yl]-3,27-bis(2-ethylhexyl)-8,22-di(undecyl)-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]thieno[3,2-b]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 160585191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).