2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene

C92H102F4N8O2S5 — CID 167611831

About 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene

2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene (PubChem CID 167611831) has the molecular formula C92H102F4N8O2S5 and a molecular weight of 1588.21 g/mol. Its IUPAC name is 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene
• PubChem CID: 167611831
• Molecular Formula: C92H102F4N8O2S5
• Molecular Weight: 1588.21 g/mol
• Exact Mass: 1586.67
• IUPAC Name: 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene
• SMILES: CC.Cc1c(F)c(F)c(C)c(F)c1F.[C-]#[N+]C(C#N)=C1/C(=C/c2sc3c(sc4c5c6nsnc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10ccccc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CC)CCCC)c6c5n(CC(CC)CCCC)c34)c2CCCCCCCCCCC)C(=O)c2ccccc21
• InChI: InChI=1S/C82H90N8O2S5.C8H6F4.C2H6/c1-9-15-19-21-23-25-27-29-31-43-57-63(45-59-65(61(47-83)85-7)53-39-33-35-41-55(53)75(59)91)93-81-73-79(95-77(57)81)67-69-70(88-97-87-69)68-72(71(67)89(73)49-51(13-5)37-17-11-3)90(50-52(14-6)38-18-12-4)74-80(68)96-78-58(44-32-30-28-26-24-22-20-16-10-2)64(94-82(74)78)46-60-66(62(48-84)86-8)54-40-34-36-42-56(54)76(60)92;1-3-5(9)7(11)4(2)8(12)6(3)10;1-2/h33-36,39-42,45-46,51-52H,9-32,37-38,43-44,49-50H2,1-6H3;1-2H3;1-2H3/b59-45-,60-46-,65-61+,66-62?
• InChIKey: LDWFHDSRASVCNT-VBGTVFJKSA-N
• XLogP: 29.79
• TPSA: 126.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 34
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1588.21
LogP ≤ 5	29.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene?

The IUPAC name of 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene (CID 167611831) is 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene.

What is the SMILES notation for 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene?

The canonical SMILES for 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene is CC.Cc1c(F)c(F)c(C)c(F)c1F.[C-]#[N+]C(C#N)=C1/C(=C/c2sc3c(sc4c5c6nsnc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10ccccc%10\C9=C(\C#N)[N+]#[C-])sc8c7n(CC(CC)CCCC)c6c5n(CC(CC)CCCC)c34)c2CCCCCCCCCCC)C(=O)c2ccccc21.

What is the InChIKey of 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene?

The InChIKey is LDWFHDSRASVCNT-VBGTVFJKSA-N. The full InChI is InChI=1S/C82H90N8O2S5.C8H6F4.C2H6/c1-9-15-19-21-23-25-27-29-31-43-57-63(45-59-65(61(47-83)85-7)53-39-33-35-41-55(53)75(59)91)93-81-73-79(95-77(57)81)67-69-70(88-97-87-69)68-72(71(67)89(73)49-51(13-5)37-17-11-3)90(50-52(14-6)38-18-12-4)74-80(68)96-78-58(44-32-30-28-26-24-22-20-16-10-2)64(94-82(74)78)46-60-66(62(48-84)86-8)54-40-34-36-42-56(54)76(60)92;1-3-5(9)7(11)4(2)8(12)6(3)10;1-2/h33-36,39-42,45-46,51-52H,9-32,37-38,43-44,49-50H2,1-6H3;1-2H3;1-2H3/b59-45-,60-46-,65-61+,66-62?;;.

What are the key properties of 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene?

2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene has a molecular weight of 1588.21 g/mol, XLogP of 29.79, 34 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z)-2-[[23-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-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]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;ethane;1,2,4,5-tetrafluoro-3,6-dimethylbenzene is sourced from PubChem (CID 167611831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).