2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile

C90H86Cl4N8O4S5 — CID 156753265

IUPAC2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile
SMILESCCCCCCCCCCCc1c(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)sc6c5n(CCCCCCOc5ccccc5)c4c3n(CCCCCCOc3ccccc3)c21
InChIInChI=1S/C90H86Cl4N8O4S5/c1-3-5-7-9-11-13-15-17-29-39-59-71(49-65-73(55(51-95)52-96)61-45-67(91)69(93)47-63(61)83(65)103)107-89-81-87(109-85(59)89)75-77-78(100-111-99-77)76-80(79(75)101(81)41-31-19-21-33-43-105-57-35-25-23-26-36-57)102(42-32-20-22-34-44-106-58-37-27-24-28-38-58)82-88(76)110-86-60(40-30-18-16-14-12-10-8-6-4-2)72(108-90(82)86)50-66-74(56(53-97)54-98)62-46-68(92)70(94)48-64(62)84(66)104/h23-28,35-38,45-50H,3-22,29-34,39-44H2,1-2H3/b65-49-,66-50-
InChIKeyZUZLGYQSPPOZFB-CLMZKBQDSA-N
MW1645.88 g/mol
LogP28.66
Rot. Bonds38

About 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile

2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile (PubChem CID 156753265) has the molecular formula C90H86Cl4N8O4S5 and a molecular weight of 1645.88 g/mol. Its IUPAC name is 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile
PubChem CID156753265
Molecular FormulaC90H86Cl4N8O4S5
Molecular Weight1645.88 g/mol
Exact Mass1642.41
IUPAC Name2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile
SMILESCCCCCCCCCCCc1c(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)sc6c5n(CCCCCCOc5ccccc5)c4c3n(CCCCCCOc3ccccc3)c21
InChIInChI=1S/C90H86Cl4N8O4S5/c1-3-5-7-9-11-13-15-17-29-39-59-71(49-65-73(55(51-95)52-96)61-45-67(91)69(93)47-63(61)83(65)103)107-89-81-87(109-85(59)89)75-77-78(100-111-99-77)76-80(79(75)101(81)41-31-19-21-33-43-105-57-35-25-23-26-36-57)102(42-32-20-22-34-44-106-58-37-27-24-28-38-58)82-88(76)110-86-60(40-30-18-16-14-12-10-8-6-4-2)72(108-90(82)86)50-66-74(56(53-97)54-98)62-46-68(92)70(94)48-64(62)84(66)104/h23-28,35-38,45-50H,3-22,29-34,39-44H2,1-2H3/b65-49-,66-50-
InChIKeyZUZLGYQSPPOZFB-CLMZKBQDSA-N
XLogP28.66
TPSA183.40 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds38
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001645.88
LogP ≤ 528.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

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)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile?
The IUPAC name of 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile (CID 156753265) is 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile?
The canonical SMILES for 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile is CCCCCCCCCCCc1c(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCCCC)c(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)sc6c5n(CCCCCCOc5ccccc5)c4c3n(CCCCCCOc3ccccc3)c21.
What is the InChIKey of 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile?
The InChIKey is ZUZLGYQSPPOZFB-CLMZKBQDSA-N. The full InChI is InChI=1S/C90H86Cl4N8O4S5/c1-3-5-7-9-11-13-15-17-29-39-59-71(49-65-73(55(51-95)52-96)61-45-67(91)69(93)47-63(61)83(65)103)107-89-81-87(109-85(59)89)75-77-78(100-111-99-77)76-80(79(75)101(81)41-31-19-21-33-43-105-57-35-25-23-26-36-57)102(42-32-20-22-34-44-106-58-37-27-24-28-38-58)82-88(76)110-86-60(40-30-18-16-14-12-10-8-6-4-2)72(108-90(82)86)50-66-74(56(53-97)54-98)62-46-68(92)70(94)48-64(62)84(66)104/h23-28,35-38,45-50H,3-22,29-34,39-44H2,1-2H3/b65-49-,66-50-.
What are the key properties of 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile?
2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile has a molecular weight of 1645.88 g/mol, XLogP of 28.66, 38 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-5,6-dichloro-2-[[23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,27-bis(6-phenoxyhexyl)-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]propanedinitrile is sourced from PubChem (CID 156753265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).