2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile

C94H78F2N4O2S6 — CID 139326400

IUPAC2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(/C=C5\C(=O)c6cc(F)ccc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(/C=C4\C(=O)c6ccc(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C94H78F2N4O2S6/c1-5-9-13-17-21-55-25-33-61(34-26-55)93(62-35-27-56(28-36-62)22-18-14-10-6-2)79-85-75(49-67(103-85)47-73-77(59(51-97)52-98)69-43-41-66(96)46-72(69)84(73)102)105-87(79)89-81(93)91-92(107-89)82-90(108-91)88-80(86-76(106-88)50-68(104-86)48-74-78(60(53-99)54-100)71-45-65(95)42-44-70(71)83(74)101)94(82,63-37-29-57(30-38-63)23-19-15-11-7-3)64-39-31-58(32-40-64)24-20-16-12-8-4/h25-50H,5-24H2,1-4H3/b73-47-,74-48-
InChIKeyWONXTFMHCRUSEZ-UIDLIDIYSA-N
MW1526.08 g/mol
LogP27.17
Rot. Bonds26

About 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 139326400) has the molecular formula C94H78F2N4O2S6 and a molecular weight of 1526.08 g/mol. Its IUPAC name is 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID139326400
Molecular FormulaC94H78F2N4O2S6
Molecular Weight1526.08 g/mol
Exact Mass1524.44
IUPAC Name2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(/C=C5\C(=O)c6cc(F)ccc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(/C=C4\C(=O)c6ccc(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C94H78F2N4O2S6/c1-5-9-13-17-21-55-25-33-61(34-26-55)93(62-35-27-56(28-36-62)22-18-14-10-6-2)79-85-75(49-67(103-85)47-73-77(59(51-97)52-98)69-43-41-66(96)46-72(69)84(73)102)105-87(79)89-81(93)91-92(107-89)82-90(108-91)88-80(86-76(106-88)50-68(104-86)48-74-78(60(53-99)54-100)71-45-65(95)42-44-70(71)83(74)101)94(82,63-37-29-57(30-38-63)23-19-15-11-7-3)64-39-31-58(32-40-64)24-20-16-12-8-4/h25-50H,5-24H2,1-4H3/b73-47-,74-48-
InChIKeyWONXTFMHCRUSEZ-UIDLIDIYSA-N
XLogP27.17
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001526.08
LogP ≤ 527.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 139326400) is 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(/C=C5\C(=O)c6cc(F)ccc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(/C=C4\C(=O)c6ccc(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1.
What is the InChIKey of 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is WONXTFMHCRUSEZ-UIDLIDIYSA-N. The full InChI is InChI=1S/C94H78F2N4O2S6/c1-5-9-13-17-21-55-25-33-61(34-26-55)93(62-35-27-56(28-36-62)22-18-14-10-6-2)79-85-75(49-67(103-85)47-73-77(59(51-97)52-98)69-43-41-66(96)46-72(69)84(73)102)105-87(79)89-81(93)91-92(107-89)82-90(108-91)88-80(86-76(106-88)50-68(104-86)48-74-78(60(53-99)54-100)71-45-65(95)42-44-70(71)83(74)101)94(82,63-37-29-57(30-38-63)23-19-15-11-7-3)64-39-31-58(32-40-64)24-20-16-12-8-4/h25-50H,5-24H2,1-4H3/b73-47-,74-48-.
What are the key properties of 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1526.08 g/mol, XLogP of 27.17, 26 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-oxoinden-2-ylidene]methyl]-3,3,16,16-tetrakis(4-hexylphenyl)-6,10,13,19,23,26-hexathiaoctacyclo[12.12.0.02,12.04,11.05,9.015,25.017,24.018,22]hexacosa-1(14),2(12),4(11),5(9),7,15(25),17(24),18(22),20-nonaen-7-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 139326400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).