2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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

C70H62F4N8O2S5 — CID 156578207

IUPAC2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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
SMILESCCCCCCC(CCCC)Cn1c2c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c(C)c3sc2c2c3nsnc3c3c4sc5c(C)c(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)sc5c4n(CC(CCCC)CCCCCC)c3c21
InChIInChI=1S/C70H62F4N8O2S5/c1-7-11-15-17-21-37(19-13-9-3)33-81-59-55(67-61(81)69-65(87-67)35(5)51(85-69)27-45-53(39(29-75)30-76)41-23-47(71)49(73)25-43(41)63(45)83)57-58(80-89-79-57)56-60(59)82(34-38(20-14-10-4)22-18-16-12-8-2)62-68(56)88-66-36(6)52(86-70(62)66)28-46-54(40(31-77)32-78)42-24-48(72)50(74)26-44(42)64(46)84/h23-28,37-38H,7-22,33-34H2,1-6H3/b45-27-,46-28-
InChIKeyWFYSEZUUNUCYDO-NLZZJSCJSA-N
MW1283.65 g/mol
LogP21.35
Rot. Bonds22

About 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 156578207) has the molecular formula C70H62F4N8O2S5 and a molecular weight of 1283.65 g/mol. Its IUPAC name is 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 Name2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 CID156578207
Molecular FormulaC70H62F4N8O2S5
Molecular Weight1283.65 g/mol
Exact Mass1282.35
IUPAC Name2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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
SMILESCCCCCCC(CCCC)Cn1c2c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c(C)c3sc2c2c3nsnc3c3c4sc5c(C)c(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)sc5c4n(CC(CCCC)CCCCCC)c3c21
InChIInChI=1S/C70H62F4N8O2S5/c1-7-11-15-17-21-37(19-13-9-3)33-81-59-55(67-61(81)69-65(87-67)35(5)51(85-69)27-45-53(39(29-75)30-76)41-23-47(71)49(73)25-43(41)63(45)83)57-58(80-89-79-57)56-60(59)82(34-38(20-14-10-4)22-18-16-12-8-2)62-68(56)88-66-36(6)52(86-70(62)66)28-46-54(40(31-77)32-78)42-24-48(72)50(74)26-44(42)64(46)84/h23-28,37-38H,7-22,33-34H2,1-6H3/b45-27-,46-28-
InChIKeyWFYSEZUUNUCYDO-NLZZJSCJSA-N
XLogP21.35
TPSA164.94 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001283.65
LogP ≤ 521.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 156578207) is 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 CCCCCCC(CCCC)Cn1c2c3sc(/C=C4\C(=O)c5cc(F)c(F)cc5C4=C(C#N)C#N)c(C)c3sc2c2c3nsnc3c3c4sc5c(C)c(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)sc5c4n(CC(CCCC)CCCCCC)c3c21.
What is the InChIKey of 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 WFYSEZUUNUCYDO-NLZZJSCJSA-N. The full InChI is InChI=1S/C70H62F4N8O2S5/c1-7-11-15-17-21-37(19-13-9-3)33-81-59-55(67-61(81)69-65(87-67)35(5)51(85-69)27-45-53(39(29-75)30-76)41-23-47(71)49(73)25-43(41)63(45)83)57-58(80-89-79-57)56-60(59)82(34-38(20-14-10-4)22-18-16-12-8-2)62-68(56)88-66-36(6)52(86-70(62)66)28-46-54(40(31-77)32-78)42-24-48(72)50(74)26-44(42)64(46)84/h23-28,37-38H,7-22,33-34H2,1-6H3/b45-27-,46-28-.
What are the key properties of 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 1283.65 g/mol, XLogP of 21.35, 22 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,22-dimethyl-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 156578207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).