2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

C114H114F4N4O4S4 — CID 146627104

IUPAC2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc5OCC(CC)CCCC)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc3OCC(CC)CCCC)sc2-4)cc1
InChIInChI=1S/C114H114F4N4O4S4/c1-9-17-23-27-33-73-37-45-79(46-38-73)113(80-47-39-74(40-48-80)34-28-24-18-10-2)93-57-90-94(58-89(93)109-95(113)63-103(129-109)111-101(125-69-71(15-7)31-21-13-5)55-83(127-111)53-91-105(77(65-119)66-120)85-59-97(115)99(117)61-87(85)107(91)123)114(81-49-41-75(42-50-81)35-29-25-19-11-3,82-51-43-76(44-52-82)36-30-26-20-12-4)96-64-104(130-110(90)96)112-102(126-70-72(16-8)32-22-14-6)56-84(128-112)54-92-106(78(67-121)68-122)86-60-98(116)100(118)62-88(86)108(92)124/h37-64,71-72H,9-36,69-70H2,1-8H3/b91-53-,92-54-
InChIKeyZDIRJORRKGPNQG-VMEYAEKKSA-N
MW1808.45 g/mol
LogP32.39
Rot. Bonds42

About 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile

2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (PubChem CID 146627104) has the molecular formula C114H114F4N4O4S4 and a molecular weight of 1808.45 g/mol. Its IUPAC name is 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
PubChem CID146627104
Molecular FormulaC114H114F4N4O4S4
Molecular Weight1808.45 g/mol
Exact Mass1806.77
IUPAC Name2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc5OCC(CC)CCCC)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc3OCC(CC)CCCC)sc2-4)cc1
InChIInChI=1S/C114H114F4N4O4S4/c1-9-17-23-27-33-73-37-45-79(46-38-73)113(80-47-39-74(40-48-80)34-28-24-18-10-2)93-57-90-94(58-89(93)109-95(113)63-103(129-109)111-101(125-69-71(15-7)31-21-13-5)55-83(127-111)53-91-105(77(65-119)66-120)85-59-97(115)99(117)61-87(85)107(91)123)114(81-49-41-75(42-50-81)35-29-25-19-11-3,82-51-43-76(44-52-82)36-30-26-20-12-4)96-64-104(130-110(90)96)112-102(126-70-72(16-8)32-22-14-6)56-84(128-112)54-92-106(78(67-121)68-122)86-60-98(116)100(118)62-88(86)108(92)124/h37-64,71-72H,9-36,69-70H2,1-8H3/b91-53-,92-54-
InChIKeyZDIRJORRKGPNQG-VMEYAEKKSA-N
XLogP32.39
TPSA147.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds42
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001808.45
LogP ≤ 532.39
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-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile with MolForge

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Related Compounds

2,2'-((2Z,2'Z)-(((4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6-diyl) bis(4-(heptan-3-yloxy)thiophene-5,2-diyl))bis(methanylyliden e))bis(5,6-difluoro-3-oxo-2,3-dihydro-1h-indene-2,1-diyliden e))dimalononitrile
CID 146171590
2,2'-((2Z,2'Z)-(((4,4-bis(2-ethylhexyl)-4H-cyclopenta[2,1-b:3,4-b']dithiophene-2,6-diyl)bis (4-(dodecan-5-yloxy)thiophene-5,2-diyl))bis(methanylylidene)) bis(5,6-difluoro-3-oxo-2,3-dihydro-1h-indene-2,1-diylidene)) dimalononitrile
CID 146171591
Bis(2-decyltetradecyl)4,4'-(2',7'-di-t-butylspiro[cyclopenta[2,1-b:3,4-b']dithiophene-4,9'-fluorene]-2,6-diyl)bis(6-(((z)-1-(dicyanomethylene)-5,6-difluoro-3-oxo-1,3-dihydro-2h-inden-2-ylidene)methyl)thieno[3,4-b]thiophene-2-carboxylate)
CID 171662505
Bis(2-decyltetradecyl)6,6'-(2',7'-di-t-butylspiro[cyclopenta[2,1-b:3,4-b']dithiophene-4,9'-fluorene]-2,6-diyl)bis(4-(((z)-1-(dicyanomethylene)-5,6-difluoro-3-oxo-1,3-dihydro-2h-inden-2-ylidene)methyl)thieno[3,4-b]thiophene-2-carboxylate)
CID 171662506
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2R)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2S)-2-methylbutoxy]phenyl]-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 134410502
2-[(2Z)-2-[[5-[16-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,13-bis(4-hexylphenyl)-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]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 134411988
2-[(2Z)-2-[[15-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-9,9,18,18-tetrakis[4-(2-ethylhexoxy)phenyl]-7,16-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),5,10,13(17),14-heptaen-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 138478069
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis[4-(2-ethylhexoxy)phenyl]-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 138478102
Propanedinitrile, 2,2'-[[4,4,9,9-tetrakis(4-hexylphenyl)-4,9-dihydro-s-indaceno[1,2-b:5,6-b']dithiophene-2,7-diyl]bis[[4-[(2-ethylhexyl)oxy]-5,2-thiophenediyl]methylidyne(5,6-difluoro-3-oxo-1H-indene-2,1(3H)-diylidene)]]bis-
CID 145710237
2-[(2Z)-2-[[5-[16-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-3,3,13,13-tetrakis(4-hexylphenyl)-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]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 153448679
2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(4-octoxyphenyl)-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 153448680
2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3,3-bis[4-[(2S)-2-methylbutoxy]phenyl]-13,13-bis[4-[(2R)-2-methylbutoxy]phenyl]-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 153448705

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The IUPAC name of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile (CID 146627104) is 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile.
What is the SMILES notation for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The canonical SMILES for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is CCCCCCc1ccc(C2(c3ccc(CCCCCC)cc3)c3cc4c(cc3-c3sc(-c5sc(/C=C6\C(=O)c7cc(F)c(F)cc7C6=C(C#N)C#N)cc5OCC(CC)CCCC)cc32)C(c2ccc(CCCCCC)cc2)(c2ccc(CCCCCC)cc2)c2cc(-c3sc(/C=C5\C(=O)c6cc(F)c(F)cc6C5=C(C#N)C#N)cc3OCC(CC)CCCC)sc2-4)cc1.
What is the InChIKey of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
The InChIKey is ZDIRJORRKGPNQG-VMEYAEKKSA-N. The full InChI is InChI=1S/C114H114F4N4O4S4/c1-9-17-23-27-33-73-37-45-79(46-38-73)113(80-47-39-74(40-48-80)34-28-24-18-10-2)93-57-90-94(58-89(93)109-95(113)63-103(129-109)111-101(125-69-71(15-7)31-21-13-5)55-83(127-111)53-91-105(77(65-119)66-120)85-59-97(115)99(117)61-87(85)107(91)123)114(81-49-41-75(42-50-81)35-29-25-19-11-3,82-51-43-76(44-52-82)36-30-26-20-12-4)96-64-104(130-110(90)96)112-102(126-70-72(16-8)32-22-14-6)56-84(128-112)54-92-106(78(67-121)68-122)86-60-98(116)100(118)62-88(86)108(92)124/h37-64,71-72H,9-36,69-70H2,1-8H3/b91-53-,92-54-.
What are the key properties of 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile?
2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile has a molecular weight of 1808.45 g/mol, XLogP of 32.39, 42 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[[5-[15-[5-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-3-(2-ethylhexoxy)thiophen-2-yl]-9,9,18,18-tetrakis(4-hexylphenyl)-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]-4-(2-ethylhexoxy)thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile is sourced from PubChem (CID 146627104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).