2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile

C86H94Cl4N8O2S5 — CID 163203732

IUPAC2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCCc1c(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCC)c(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCC)CCCCCC)c4c3n(CC(CCCC)CCCCCC)c21
InChIInChI=1S/C86H94Cl4N8O2S5/c1-7-13-19-23-25-27-31-37-55-67(43-61-69(53(45-91)46-92)57-39-63(87)65(89)41-59(57)79(61)99)101-85-77-83(103-81(55)85)71-73-74(96-105-95-73)72-76(75(71)97(77)49-51(33-17-11-5)35-29-21-15-9-3)98(50-52(34-18-12-6)36-30-22-16-10-4)78-84(72)104-82-56(38-32-28-26-24-20-14-8-2)68(102-86(78)82)44-62-70(54(47-93)48-94)58-40-64(88)66(90)42-60(58)80(62)100/h39-44,51-52H,7-38,49-50H2,1-6H3/b61-43-,62-44-
InChIKeyPDDSFKXFIQTCTE-ZANQYWCJSA-N
MW1573.90 g/mol
LogP29.37
Rot. Bonds38

About 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 163203732) has the molecular formula C86H94Cl4N8O2S5 and a molecular weight of 1573.90 g/mol. Its IUPAC name is 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID163203732
Molecular FormulaC86H94Cl4N8O2S5
Molecular Weight1573.90 g/mol
Exact Mass1570.49
IUPAC Name2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCCCCc1c(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCC)c(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCC)CCCCCC)c4c3n(CC(CCCC)CCCCCC)c21
InChIInChI=1S/C86H94Cl4N8O2S5/c1-7-13-19-23-25-27-31-37-55-67(43-61-69(53(45-91)46-92)57-39-63(87)65(89)41-59(57)79(61)99)101-85-77-83(103-81(55)85)71-73-74(96-105-95-73)72-76(75(71)97(77)49-51(33-17-11-5)35-29-21-15-9-3)98(50-52(34-18-12-6)36-30-22-16-10-4)78-84(72)104-82-56(38-32-28-26-24-20-14-8-2)68(102-86(78)82)44-62-70(54(47-93)48-94)58-40-64(88)66(90)42-60(58)80(62)100/h39-44,51-52H,7-38,49-50H2,1-6H3/b61-43-,62-44-
InChIKeyPDDSFKXFIQTCTE-ZANQYWCJSA-N
XLogP29.37
TPSA164.94 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001573.90
LogP ≤ 529.37
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)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-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)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile (CID 163203732) is 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCCCCc1c(/C=C2\C(=O)c3cc(Cl)c(Cl)cc3C2=C(C#N)C#N)sc2c1sc1c3c4nsnc4c4c5sc6c(CCCCCCCCC)c(/C=C7\C(=O)c8cc(Cl)c(Cl)cc8C7=C(C#N)C#N)sc6c5n(CC(CCCC)CCCCCC)c4c3n(CC(CCCC)CCCCCC)c21.
What is the InChIKey of 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is PDDSFKXFIQTCTE-ZANQYWCJSA-N. The full InChI is InChI=1S/C86H94Cl4N8O2S5/c1-7-13-19-23-25-27-31-37-55-67(43-61-69(53(45-91)46-92)57-39-63(87)65(89)41-59(57)79(61)99)101-85-77-83(103-81(55)85)71-73-74(96-105-95-73)72-76(75(71)97(77)49-51(33-17-11-5)35-29-21-15-9-3)98(50-52(34-18-12-6)36-30-22-16-10-4)78-84(72)104-82-56(38-32-28-26-24-20-14-8-2)68(102-86(78)82)44-62-70(54(47-93)48-94)58-40-64(88)66(90)42-60(58)80(62)100/h39-44,51-52H,7-38,49-50H2,1-6H3/b61-43-,62-44-.
What are the key properties of 2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[3,27-bis(2-butyloctyl)-23-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1573.90 g/mol, XLogP of 29.37, 38 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)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8,22-di(nonyl)-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-dichloro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 163203732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).