2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C106H134F4N8O2S5 — CID 170253430

About 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 170253430) has the molecular formula C106H134F4N8O2S5 and a molecular weight of 1788.62 g/mol. Its IUPAC name is 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

• Compound Name: 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• PubChem CID: 170253430
• Molecular Formula: C106H134F4N8O2S5
• Molecular Weight: 1788.62 g/mol
• Exact Mass: 1786.92
• IUPAC Name: 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
• SMILES: [C-]#[N+]C([N+]#[C-])=C1/C(=C/c2sc3c(sc4c5c6nsnc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc(F)c(F)cc%10C9=C(C#N)C#N)sc8c7n(CC(CCCCCCCC)CCCCCCCCCC)c6c5n(CC(CCCCCCCC)CCCCCCCCCC)c34)c2CCCCCCCCCCC)C(=O)c2cc(F)c(F)cc21
• InChI: InChI=1S/C106H134F4N8O2S5/c1-9-15-21-27-33-37-41-47-53-59-74-86(65-80-88(73(67-111)68-112)76-61-82(107)84(109)63-78(76)98(80)119)121-104-96-102(123-100(74)104)90-92-93(116-125-115-92)91-95(94(90)117(96)69-71(55-49-43-31-25-19-13-5)57-51-45-39-35-29-23-17-11-3)118(70-72(56-50-44-32-26-20-14-6)58-52-46-40-36-30-24-18-12-4)97-103(91)124-101-75(60-54-48-42-38-34-28-22-16-10-2)87(122-105(97)101)66-81-89(106(113-7)114-8)77-62-83(108)85(110)64-79(77)99(81)120/h61-66,71-72H,9-60,69-70H2,1-6H3/b80-65-,81-66-
• InChIKey: QPQJZVOIWSVRRO-LLTGVJRPSA-N
• XLogP: 35.83
• TPSA: 126.08 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 58
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1788.62
LogP ≤ 5	35.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'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 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The IUPAC name of 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 170253430) is 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

What is the SMILES notation for 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The canonical SMILES for 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is [C-]#[N+]C([N+]#[C-])=C1/C(=C/c2sc3c(sc4c5c6nsnc6c6c7sc8c(CCCCCCCCCCC)c(/C=C9\C(=O)c%10cc(F)c(F)cc%10C9=C(C#N)C#N)sc8c7n(CC(CCCCCCCC)CCCCCCCCCC)c6c5n(CC(CCCCCCCC)CCCCCCCCCC)c34)c2CCCCCCCCCCC)C(=O)c2cc(F)c(F)cc21.

What is the InChIKey of 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

The InChIKey is QPQJZVOIWSVRRO-LLTGVJRPSA-N. The full InChI is InChI=1S/C106H134F4N8O2S5/c1-9-15-21-27-33-37-41-47-53-59-74-86(65-80-88(73(67-111)68-112)76-61-82(107)84(109)63-78(76)98(80)119)121-104-96-102(123-100(74)104)90-92-93(116-125-115-92)91-95(94(90)117(96)69-71(55-49-43-31-25-19-13-5)57-51-45-39-35-29-23-17-11-3)118(70-72(56-50-44-32-26-20-14-6)58-52-46-40-36-30-24-18-12-4)97-103(91)124-101-75(60-54-48-42-38-34-28-22-16-10-2)87(122-105(97)101)66-81-89(106(113-7)114-8)77-62-83(108)85(110)64-79(77)99(81)120/h61-66,71-72H,9-60,69-70H2,1-6H3/b80-65-,81-66-.

What are the key properties of 2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?

2-[(2Z)-2-[[23-[(Z)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1788.62 g/mol, XLogP of 35.83, 58 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)-[1-(diisocyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(2-octyldodecyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 170253430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).