2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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

C84H90F4N8O2S5 — CID 172907762

About 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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 172907762) has the molecular formula C84H90F4N8O2S5 and a molecular weight of 1480.02 g/mol. Its IUPAC name is 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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: 172907762
• Molecular Formula: C84H90F4N8O2S5
• Molecular Weight: 1480.02 g/mol
• Exact Mass: 1478.57
• IUPAC Name: 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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: CCCCCCCCCCCc1c(C=C2C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=C7C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CCC(CC)CCCC)c4c3n(CCC(CC)CCCC)c21
• InChI: InChI=1S/C84H90F4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-53-65(43-59-67(51(45-89)46-90)55-39-61(85)63(87)41-57(55)77(59)97)99-83-75-81(101-79(53)83)69-71-72(94-103-93-71)70-74(73(69)95(75)37-35-49(11-5)31-15-9-3)96(38-36-50(12-6)32-16-10-4)76-82(70)102-80-54(34-30-28-26-24-22-20-18-14-8-2)66(100-84(76)80)44-60-68(52(47-91)48-92)56-40-62(86)64(88)42-58(56)78(60)98/h39-44,49-50H,7-38H2,1-6H3
• InChIKey: IROONPMIUUVEHC-UHFFFAOYSA-N
• XLogP: 26.54
• TPSA: 164.94 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.02
LogP ≤ 5	26.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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 172907762) is 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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 CCCCCCCCCCCc1c(C=C2C(=O)c3cc(F)c(F)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(C=C7C(=O)c8cc(F)c(F)cc8C7=C(C#N)C#N)sc6c5n(CCC(CC)CCCC)c4c3n(CCC(CC)CCCC)c21.

What is the InChIKey of 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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 IROONPMIUUVEHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H90F4N8O2S5/c1-7-13-17-19-21-23-25-27-29-33-53-65(43-59-67(51(45-89)46-90)55-39-61(85)63(87)41-57(55)77(59)97)99-83-75-81(101-79(53)83)69-71-72(94-103-93-71)70-74(73(69)95(75)37-35-49(11-5)31-15-9-3)96(38-36-50(12-6)32-16-10-4)76-82(70)102-80-54(34-30-28-26-24-22-20-18-14-8-2)66(100-84(76)80)44-60-68(52(47-91)48-92)56-40-62(86)64(88)42-58(56)78(60)98/h39-44,49-50H,7-38H2,1-6H3.

What are the key properties of 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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 1480.02 g/mol, XLogP of 26.54, 36 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[23-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,27-bis(3-ethylheptyl)-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 172907762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).