2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C106H100F4N4O2S6 — CID 139326498

IUPAC2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6cc(F)c(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C106H100F4N4O2S6/c1-7-13-19-25-31-63-37-45-69(46-38-63)105(70-47-39-64(40-48-70)32-26-20-14-8-2)89-97-95(73(35-29-23-17-11-5)85(117-97)57-79-87(67(59-111)60-112)75-53-81(107)83(109)55-77(75)93(79)115)119-99(89)101-91(105)103-104(121-101)92-102(122-103)100-90(106(92,71-49-41-65(42-50-71)33-27-21-15-9-3)72-51-43-66(44-52-72)34-28-22-16-10-4)98-96(120-100)74(36-30-24-18-12-6)86(118-98)58-80-88(68(61-113)62-114)76-54-82(108)84(110)56-78(76)94(80)116/h37-58H,7-36H2,1-6H3/b79-57-,80-58-
InChIKeySINBNLLMNUWVLO-VMKUUNPZSA-N
MW1730.39 g/mol
LogP31.70
Rot. Bonds36

About 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 139326498) has the molecular formula C106H100F4N4O2S6 and a molecular weight of 1730.39 g/mol. Its IUPAC name is 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID139326498
Molecular FormulaC106H100F4N4O2S6
Molecular Weight1730.39 g/mol
Exact Mass1728.61
IUPAC Name2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6cc(F)c(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C106H100F4N4O2S6/c1-7-13-19-25-31-63-37-45-69(46-38-63)105(70-47-39-64(40-48-70)32-26-20-14-8-2)89-97-95(73(35-29-23-17-11-5)85(117-97)57-79-87(67(59-111)60-112)75-53-81(107)83(109)55-77(75)93(79)115)119-99(89)101-91(105)103-104(121-101)92-102(122-103)100-90(106(92,71-49-41-65(42-50-71)33-27-21-15-9-3)72-51-43-66(44-52-72)34-28-22-16-10-4)98-96(120-100)74(36-30-24-18-12-6)86(118-98)58-80-88(68(61-113)62-114)76-54-82(108)84(110)56-78(76)94(80)116/h37-58H,7-36H2,1-6H3/b79-57-,80-58-
InChIKeySINBNLLMNUWVLO-VMKUUNPZSA-N
XLogP31.70
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001730.39
LogP ≤ 531.70
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)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 139326498) is 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6cc(F)c(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)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is SINBNLLMNUWVLO-VMKUUNPZSA-N. The full InChI is InChI=1S/C106H100F4N4O2S6/c1-7-13-19-25-31-63-37-45-69(46-38-63)105(70-47-39-64(40-48-70)32-26-20-14-8-2)89-97-95(73(35-29-23-17-11-5)85(117-97)57-79-87(67(59-111)60-112)75-53-81(107)83(109)55-77(75)93(79)115)119-99(89)101-91(105)103-104(121-101)92-102(122-103)100-90(106(92,71-49-41-65(42-50-71)33-27-21-15-9-3)72-51-43-66(44-52-72)34-28-22-16-10-4)98-96(120-100)74(36-30-24-18-12-6)86(118-98)58-80-88(68(61-113)62-114)76-54-82(108)84(110)56-78(76)94(80)116/h37-58H,7-36H2,1-6H3/b79-57-,80-58-.
What are the key properties of 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1730.39 g/mol, XLogP of 31.70, 36 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)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-8,21-dihexyl-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 139326498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).