2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile

C114H108N4O2S6 — CID 139326794

IUPAC2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6cc7ccccc7cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6cc7ccccc7cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C114H108N4O2S6/c1-7-13-19-25-35-71-45-53-81(54-46-71)113(82-55-47-72(48-56-82)36-26-20-14-8-2)97-105-103(85(43-29-23-17-11-5)93(121-105)65-91-95(79(67-115)68-116)87-61-75-39-31-33-41-77(75)63-89(87)101(91)119)123-107(97)109-99(113)111-112(125-109)100-110(126-111)108-98(114(100,83-57-49-73(50-58-83)37-27-21-15-9-3)84-59-51-74(52-60-84)38-28-22-16-10-4)106-104(124-108)86(44-30-24-18-12-6)94(122-106)66-92-96(80(69-117)70-118)88-62-76-40-32-34-42-78(76)64-90(88)102(92)120/h31-34,39-42,45-66H,7-30,35-38,43-44H2,1-6H3/b91-65-,92-66-
InChIKeyRDTNFIHLWGYLKU-DHSMXHHBSA-N
MW1758.55 g/mol
LogP33.45
Rot. Bonds36

About 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile

2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (PubChem CID 139326794) has the molecular formula C114H108N4O2S6 and a molecular weight of 1758.55 g/mol. Its IUPAC name is 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
PubChem CID139326794
Molecular FormulaC114H108N4O2S6
Molecular Weight1758.55 g/mol
Exact Mass1756.68
IUPAC Name2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6cc7ccccc7cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6cc7ccccc7cc6C4=C(C#N)C#N)sc3c2C5(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)cc1
InChIInChI=1S/C114H108N4O2S6/c1-7-13-19-25-35-71-45-53-81(54-46-71)113(82-55-47-72(48-56-82)36-26-20-14-8-2)97-105-103(85(43-29-23-17-11-5)93(121-105)65-91-95(79(67-115)68-116)87-61-75-39-31-33-41-77(75)63-89(87)101(91)119)123-107(97)109-99(113)111-112(125-109)100-110(126-111)108-98(114(100,83-57-49-73(50-58-83)37-27-21-15-9-3)84-59-51-74(52-60-84)38-28-22-16-10-4)106-104(124-108)86(44-30-24-18-12-6)94(122-106)66-92-96(80(69-117)70-118)88-62-76-40-32-34-42-78(76)64-90(88)102(92)120/h31-34,39-42,45-66H,7-30,35-38,43-44H2,1-6H3/b91-65-,92-66-
InChIKeyRDTNFIHLWGYLKU-DHSMXHHBSA-N
XLogP33.45
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds36
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001758.55
LogP ≤ 533.45
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)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 153448609
2-[2-[[20-[(E)-[1-(dicyanomethylidene)-5,6-dimethyl-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5,6-dimethyl-3-oxoinden-1-ylidene]propanedinitrile
CID 178183911
2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile
CID 165373306
2-[2-[[20-[[1-(dicyanomethylidene)-5-fluoro-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-5-fluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 170920807
2-[(2Z)-2-[[5-[12-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-8-(4-hexylphenyl)-8-(4-methylphenyl)-11,15-dithiatetracyclo[7.6.0.02,7.010,14]pentadeca-1(9),2(7),3,5,10(14),12-hexaen-5-yl]thiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 134593702
2-[(2E)-2-[[20-[(E)-[1-(diisocyanomethylidene)-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;ethane;1,4-xylene
CID 167611051
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;3,3,13,13-tetrakis(4-hexoxyphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaene-6,16-dicarbaldehyde
CID 161219565
2-[(2Z)-2-[[(13S)-16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,13-bis(4-ethylphenyl)-3,13-bis(4-methylphenyl)-7,10,17,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),5,12(19),14(18),15-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 142318129
2-[(2Z)-5,6-dichloro-2-[[16-[(Z)-[5,6-dichloro-1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 155313498
(2Z)-2-[(2Z)-2-[(E)-3-[20-[(E,3Z)-3-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-3,3,16,16-tetrakis(3,5-dihexylphenyl)-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]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 156630448
2-[(2Z)-2-[(E)-3-[19-[(E,3Z)-3-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-2-ylidene]prop-1-enyl]-10,10,23,23-tetrakis(3,5-dioctylphenyl)-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile;methane;2-(3-oxocyclopenta[b]naphthalen-1-ylidene)propanedinitrile;(E)-3-[10,10,23,23-tetrakis(3,5-dioctylphenyl)-19-[(E)-3-oxoprop-1-enyl]-3,6,13,16,20-pentathiaheptacyclo[12.9.0.02,12.04,11.05,9.015,22.017,21]tricosa-1(14),2(12),4(11),5(9),7,15(22),17(21),18-octaen-7-yl]prop-2-enal
CID 167659592
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxocyclopenta[b]naphthalen-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-5,10,15,20-tetrathiahexacyclo[9.9.0.02,9.04,8.012,19.014,18]icosa-1(11),2(9),4(8),6,12(19),14(18),16-heptaen-6-yl]methylidene]-3-oxocyclopenta[b]naphthalen-1-ylidene]-2-isocyanoacetonitrile
CID 167588811

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile (CID 139326794) is 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3c(sc4c(CCCCCC)c(/C=C5\C(=O)c6cc7ccccc7cc6C5=C(C#N)C#N)sc34)-c3sc4c5c(sc4c32)-c2sc3c(CCCCCC)c(/C=C4\C(=O)c6cc7ccccc7cc6C4=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)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
The InChIKey is RDTNFIHLWGYLKU-DHSMXHHBSA-N. The full InChI is InChI=1S/C114H108N4O2S6/c1-7-13-19-25-35-71-45-53-81(54-46-71)113(82-55-47-72(48-56-82)36-26-20-14-8-2)97-105-103(85(43-29-23-17-11-5)93(121-105)65-91-95(79(67-115)68-116)87-61-75-39-31-33-41-77(75)63-89(87)101(91)119)123-107(97)109-99(113)111-112(125-109)100-110(126-111)108-98(114(100,83-57-49-73(50-58-83)37-27-21-15-9-3)84-59-51-74(52-60-84)38-28-22-16-10-4)106-104(124-108)86(44-30-24-18-12-6)94(122-106)66-92-96(80(69-117)70-118)88-62-76-40-32-34-42-78(76)64-90(88)102(92)120/h31-34,39-42,45-66H,7-30,35-38,43-44H2,1-6H3/b91-65-,92-66-.
What are the key properties of 2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[20-[(Z)-[1-(dicyanomethylidene)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile has a molecular weight of 1758.55 g/mol, XLogP of 33.45, 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)-3-oxocyclopenta[b]naphthalen-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]-3-oxocyclopenta[b]naphthalen-1-ylidene]propanedinitrile is sourced from PubChem (CID 139326794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).