2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile

C106H102F2N4O2S6 — CID 139326390

IUPAC2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6ccc(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6ccc(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C106H102F2N4O2S6/c1-7-13-19-25-31-65-37-45-71(46-38-65)105(72-47-39-66(40-48-72)32-26-20-14-8-2)89-97-95(79(35-29-23-17-11-5)85(115-97)59-83-87(69(61-109)62-110)81-57-75(107)53-55-77(81)93(83)113)117-99(89)101-91(105)103-104(119-101)92-102(120-103)100-90(106(92,73-49-41-67(42-50-73)33-27-21-15-9-3)74-51-43-68(44-52-74)34-28-22-16-10-4)98-96(118-100)80(36-30-24-18-12-6)86(116-98)60-84-88(70(63-111)64-112)82-58-76(108)54-56-78(82)94(84)114/h37-60H,7-36H2,1-6H3/b83-59-,84-60-
InChIKeyGQBWNCXIAGDXTB-VBOLURMSSA-N
MW1694.41 g/mol
LogP31.42
Rot. Bonds36

About 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 139326390) has the molecular formula C106H102F2N4O2S6 and a molecular weight of 1694.41 g/mol. Its IUPAC name is 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID139326390
Molecular FormulaC106H102F2N4O2S6
Molecular Weight1694.41 g/mol
Exact Mass1692.63
IUPAC Name2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6ccc(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6ccc(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C106H102F2N4O2S6/c1-7-13-19-25-31-65-37-45-71(46-38-65)105(72-47-39-66(40-48-72)32-26-20-14-8-2)89-97-95(79(35-29-23-17-11-5)85(115-97)59-83-87(69(61-109)62-110)81-57-75(107)53-55-77(81)93(83)113)117-99(89)101-91(105)103-104(119-101)92-102(120-103)100-90(106(92,73-49-41-67(42-50-73)33-27-21-15-9-3)74-51-43-68(44-52-74)34-28-22-16-10-4)98-96(118-100)80(36-30-24-18-12-6)86(116-98)60-84-88(70(63-111)64-112)82-58-76(108)54-56-78(82)94(84)114/h37-60H,7-36H2,1-6H3/b83-59-,84-60-
InChIKeyGQBWNCXIAGDXTB-VBOLURMSSA-N
XLogP31.42
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001694.41
LogP ≤ 531.42
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]-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]-6-fluoro-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)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 139326390) is 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-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]-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6ccc(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/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]-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is GQBWNCXIAGDXTB-VBOLURMSSA-N. The full InChI is InChI=1S/C106H102F2N4O2S6/c1-7-13-19-25-31-65-37-45-71(46-38-65)105(72-47-39-66(40-48-72)32-26-20-14-8-2)89-97-95(79(35-29-23-17-11-5)85(115-97)59-83-87(69(61-109)62-110)81-57-75(107)53-55-77(81)93(83)113)117-99(89)101-91(105)103-104(119-101)92-102(120-103)100-90(106(92,73-49-41-67(42-50-73)33-27-21-15-9-3)74-51-43-68(44-52-74)34-28-22-16-10-4)98-96(118-100)80(36-30-24-18-12-6)86(116-98)60-84-88(70(63-111)64-112)82-58-76(108)54-56-78(82)94(84)114/h37-60H,7-36H2,1-6H3/b83-59-,84-60-.
What are the key properties of 2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[20-[(Z)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1694.41 g/mol, XLogP of 31.42, 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)-[3-(dicyanomethylidene)-5-fluoro-1-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]-6-fluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 139326390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).