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

C94H76F4N4O2S6 — CID 139326398

IUPAC2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(/C=C4\C(=O)c6cc(F)c(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C94H76F4N4O2S6/c1-5-9-13-17-21-53-25-33-59(34-26-53)93(60-35-27-54(28-36-60)22-18-14-10-6-2)79-85-75(43-63(105-85)41-69-77(57(49-99)50-100)65-45-71(95)73(97)47-67(65)83(69)103)107-87(79)89-81(93)91-92(109-89)82-90(110-91)88-80(86-76(108-88)44-64(106-86)42-70-78(58(51-101)52-102)66-46-72(96)74(98)48-68(66)84(70)104)94(82,61-37-29-55(30-38-61)23-19-15-11-7-3)62-39-31-56(32-40-62)24-20-16-12-8-4/h25-48H,5-24H2,1-4H3/b69-41-,70-42-
InChIKeyBFLJLAVYRNEQEZ-CJEZVAFNSA-N
MW1562.06 g/mol
LogP27.45
Rot. Bonds26

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

2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 139326398) has the molecular formula C94H76F4N4O2S6 and a molecular weight of 1562.06 g/mol. Its IUPAC name is 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-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 CID139326398
Molecular FormulaC94H76F4N4O2S6
Molecular Weight1562.06 g/mol
Exact Mass1560.42
IUPAC Name2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4cc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(/C=C4\C(=O)c6cc(F)c(F)cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C94H76F4N4O2S6/c1-5-9-13-17-21-53-25-33-59(34-26-53)93(60-35-27-54(28-36-60)22-18-14-10-6-2)79-85-75(43-63(105-85)41-69-77(57(49-99)50-100)65-45-71(95)73(97)47-67(65)83(69)103)107-87(79)89-81(93)91-92(109-89)82-90(110-91)88-80(86-76(108-88)44-64(106-86)42-70-78(58(51-101)52-102)66-46-72(96)74(98)48-68(66)84(70)104)94(82,61-37-29-55(30-38-61)23-19-15-11-7-3)62-39-31-56(32-40-62)24-20-16-12-8-4/h25-48H,5-24H2,1-4H3/b69-41-,70-42-
InChIKeyBFLJLAVYRNEQEZ-CJEZVAFNSA-N
XLogP27.45
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds26
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001562.06
LogP ≤ 527.45
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]-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]-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]-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 139326398) is 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-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]-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]-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(sc4cc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3cc(/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]-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 BFLJLAVYRNEQEZ-CJEZVAFNSA-N. The full InChI is InChI=1S/C94H76F4N4O2S6/c1-5-9-13-17-21-53-25-33-59(34-26-53)93(60-35-27-54(28-36-60)22-18-14-10-6-2)79-85-75(43-63(105-85)41-69-77(57(49-99)50-100)65-45-71(95)73(97)47-67(65)83(69)103)107-87(79)89-81(93)91-92(109-89)82-90(110-91)88-80(86-76(108-88)44-64(106-86)42-70-78(58(51-101)52-102)66-46-72(96)74(98)48-68(66)84(70)104)94(82,61-37-29-55(30-38-61)23-19-15-11-7-3)62-39-31-56(32-40-62)24-20-16-12-8-4/h25-48H,5-24H2,1-4H3/b69-41-,70-42-.
What are the key properties of 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1562.06 g/mol, XLogP of 27.45, 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)-[1-(dicyanomethylidene)-5,6-difluoro-3-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 139326398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).