(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile

C76H82N4O2S6 — CID 160684874

IUPAC(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(=Cc2cc3sc4c(c3s2)C(CCCCCCCC)(CCCCCCCC)c2cc3c(cc2-4)C(CCCCCCCC)(CCCCCCCC)c2c-3sc3cc(C=C4C(=O)c5sc(C)cc5/C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2sc(C)cc21
InChIInChI=1S/C76H82N4O2S6/c1-9-13-17-21-25-29-33-75(34-30-26-22-18-14-10-2)57-43-52-58(44-51(57)69-65(75)73-61(87-69)41-49(85-73)39-53-63(59(45-77)79-7)55-37-47(5)83-71(55)67(53)81)76(35-31-27-23-19-15-11-3,36-32-28-24-20-16-12-4)66-70(52)88-62-42-50(86-74(62)66)40-54-64(60(46-78)80-8)56-38-48(6)84-72(56)68(54)82/h37-44H,9-36H2,1-6H3/b53-39?,54-40?,63-59-,64-60+
InChIKeyKUZBYKQZZPMUHL-ZHUHAWBBSA-N
MW1275.92 g/mol
LogP25.38
Rot. Bonds30

About (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile

(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile (PubChem CID 160684874) has the molecular formula C76H82N4O2S6 and a molecular weight of 1275.92 g/mol. Its IUPAC name is (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
PubChem CID160684874
Molecular FormulaC76H82N4O2S6
Molecular Weight1275.92 g/mol
Exact Mass1274.48
IUPAC Name(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/C(=Cc2cc3sc4c(c3s2)C(CCCCCCCC)(CCCCCCCC)c2cc3c(cc2-4)C(CCCCCCCC)(CCCCCCCC)c2c-3sc3cc(C=C4C(=O)c5sc(C)cc5/C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2sc(C)cc21
InChIInChI=1S/C76H82N4O2S6/c1-9-13-17-21-25-29-33-75(34-30-26-22-18-14-10-2)57-43-52-58(44-51(57)69-65(75)73-61(87-69)41-49(85-73)39-53-63(59(45-77)79-7)55-37-47(5)83-71(55)67(53)81)76(35-31-27-23-19-15-11-3,36-32-28-24-20-16-12-4)66-70(52)88-62-42-50(86-74(62)66)40-54-64(60(46-78)80-8)56-38-48(6)84-72(56)68(54)82/h37-44H,9-36H2,1-6H3/b53-39?,54-40?,63-59-,64-60+
InChIKeyKUZBYKQZZPMUHL-ZHUHAWBBSA-N
XLogP25.38
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001275.92
LogP ≤ 525.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile with MolForge

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Related Compounds

2-[(2Z)-2-[[20-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-12,12,24,24-tetrakis(3-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
CID 159626345
(2E)-2-[(6Z)-6-[[20-[(Z)-[7-[cyano(isocyano)methylidene]-5-oxocyclopenta[f][1]benzothiol-6-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-oxocyclopenta[f][1]benzothiol-7-ylidene]-2-isocyanoacetonitrile
CID 174133860
2-[(2E)-2-[[22-[(E)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-4,4,18,18-tetrakis(4-hexylphenyl)-3,17-dioxa-7,11,14,21,25,28-hexathiaoctacyclo[13.13.0.02,13.05,12.06,10.016,27.019,26.020,24]octacosa-1(15),2(13),5(12),6(10),8,16(27),19(26),20(24),22-nonaen-8-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 174078592
(2Z)-2-[(2Z)-2-[[5-[20-[5-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]thiophen-2-yl]-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]thiophen-2-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 162471550
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-[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
(2E)-2-[(2Z)-2-[[24-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-12,27-dihexyl-15,15,30,30-tetrakis(4-hexylphenyl)-5,8,20,23-tetrathia-12,27-diazanonacyclo[16.12.0.03,16.04,14.06,13.07,11.019,29.021,28.022,26]triaconta-1(18),2,4(14),6(13),7(11),9,16,19(29),21(28),22(26),24-undecaen-9-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 174133857
(2Z)-2-[(2Z)-2-[[16-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3,3,13,13-tetrakis(3,5-dihexylphenyl)-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]-2-isocyanoacetonitrile
CID 155640555
(2E)-2-[(2Z)-2-[(5-bromo-4-hexylthiophen-2-yl)methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 140737466
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
(2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165029578
12,12,24,24-tetrahexyl-8,20-dioctyl-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-nonaene
CID 88758026

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile (CID 160684874) is (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/C(=Cc2cc3sc4c(c3s2)C(CCCCCCCC)(CCCCCCCC)c2cc3c(cc2-4)C(CCCCCCCC)(CCCCCCCC)c2c-3sc3cc(C=C4C(=O)c5sc(C)cc5/C4=C(\C#N)[N+]#[C-])sc23)C(=O)c2sc(C)cc21.
What is the InChIKey of (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
The InChIKey is KUZBYKQZZPMUHL-ZHUHAWBBSA-N. The full InChI is InChI=1S/C76H82N4O2S6/c1-9-13-17-21-25-29-33-75(34-30-26-22-18-14-10-2)57-43-52-58(44-51(57)69-65(75)73-61(87-69)41-49(85-73)39-53-63(59(45-77)79-7)55-37-47(5)83-71(55)67(53)81)76(35-31-27-23-19-15-11-3,36-32-28-24-20-16-12-4)66-70(52)88-62-42-50(86-74(62)66)40-54-64(60(46-78)80-8)56-38-48(6)84-72(56)68(54)82/h37-44H,9-36H2,1-6H3/b53-39?,54-40?,63-59-,64-60+.
What are the key properties of (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1275.92 g/mol, XLogP of 25.38, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[5-[[20-[[(4Z)-4-[cyano(isocyano)methylidene]-2-methyl-6-oxocyclopenta[b]thiophen-5-ylidene]methyl]-12,12,24,24-tetraoctyl-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]-2-methyl-6-oxocyclopenta[b]thiophen-4-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 160684874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).