(2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile

C114H112F2N4O2S8 — CID 154612961

IUPAC(2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cscc4\C3=C(/C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)/C(=O)c2cscc2/1
InChIInChI=1S/C114H112F2N4O2S8/c1-11-19-25-29-35-71-39-47-75(48-40-71)113(76-49-41-72(42-50-76)36-30-26-20-12-2)87-59-79(57-81-97(91(63-117)119-9)83-65-123-67-85(83)105(81)121)125-107(87)111-103(113)101-99(95-61-89(115)93(127-95)55-69(17-7)33-23-15-5)110-102(100(109(101)129-111)96-62-90(116)94(128-96)56-70(18-8)34-24-16-6)104-112(130-110)108-88(60-80(126-108)58-82-98(92(64-118)120-10)84-66-124-68-86(84)106(82)122)114(104,77-51-43-73(44-52-77)37-31-27-21-13-3)78-53-45-74(46-54-78)38-32-28-22-14-4/h39-54,57-62,65-70H,11-38,55-56H2,1-8H3/b81-57-,82-58-,97-91-,98-92+
InChIKeyYQRAAAJPKUIOKX-VJFBFWHNSA-N
MW1864.71 g/mol
LogP35.70
Rot. Bonds40

About (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile (PubChem CID 154612961) has the molecular formula C114H112F2N4O2S8 and a molecular weight of 1864.71 g/mol. Its IUPAC name is (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
PubChem CID154612961
Molecular FormulaC114H112F2N4O2S8
Molecular Weight1864.71 g/mol
Exact Mass1862.65
IUPAC Name(2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cscc4\C3=C(/C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)/C(=O)c2cscc2/1
InChIInChI=1S/C114H112F2N4O2S8/c1-11-19-25-29-35-71-39-47-75(48-40-71)113(76-49-41-72(42-50-76)36-30-26-20-12-2)87-59-79(57-81-97(91(63-117)119-9)83-65-123-67-85(83)105(81)121)125-107(87)111-103(113)101-99(95-61-89(115)93(127-95)55-69(17-7)33-23-15-5)110-102(100(109(101)129-111)96-62-90(116)94(128-96)56-70(18-8)34-24-16-6)104-112(130-110)108-88(60-80(126-108)58-82-98(92(64-118)120-10)84-66-124-68-86(84)106(82)122)114(104,77-51-43-73(44-52-77)37-31-27-21-13-3)78-53-45-74(46-54-78)38-32-28-22-14-4/h39-54,57-62,65-70H,11-38,55-56H2,1-8H3/b81-57-,82-58-,97-91-,98-92+
InChIKeyYQRAAAJPKUIOKX-VJFBFWHNSA-N
XLogP35.70
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds40
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001864.71
LogP ≤ 535.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile (CID 154612961) is (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1C(=C/c2cc3c(s2)-c2sc4c(-c5cc(F)c(CC(CC)CCCC)s5)c5c6c(sc5c(-c5cc(F)c(CC(CC)CCCC)s5)c4c2C3(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)-c2sc(/C=C3\C(=O)c4cscc4\C3=C(/C#N)[N+]#[C-])cc2C6(c2ccc(CCCCCC)cc2)c2ccc(CCCCCC)cc2)/C(=O)c2cscc2/1.
What is the InChIKey of (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
The InChIKey is YQRAAAJPKUIOKX-VJFBFWHNSA-N. The full InChI is InChI=1S/C114H112F2N4O2S8/c1-11-19-25-29-35-71-39-47-75(48-40-71)113(76-49-41-72(42-50-76)36-30-26-20-12-2)87-59-79(57-81-97(91(63-117)119-9)83-65-123-67-85(83)105(81)121)125-107(87)111-103(113)101-99(95-61-89(115)93(127-95)55-69(17-7)33-23-15-5)110-102(100(109(101)129-111)96-62-90(116)94(128-96)56-70(18-8)34-24-16-6)104-112(130-110)108-88(60-80(126-108)58-82-98(92(64-118)120-10)84-66-124-68-86(84)106(82)122)114(104,77-51-43-73(44-52-77)37-31-27-21-13-3)78-53-45-74(46-54-78)38-32-28-22-14-4/h39-54,57-62,65-70H,11-38,55-56H2,1-8H3/b81-57-,82-58-,97-91-,98-92+.
What are the key properties of (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile has a molecular weight of 1864.71 g/mol, XLogP of 35.70, 40 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(5Z)-5-[[20-[(Z)-[(6Z)-6-[cyano(isocyano)methylidene]-4-oxocyclopenta[c]thiophen-5-ylidene]methyl]-2,14-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-5,5,17,17-tetrakis(4-hexylphenyl)-9,12,21,24-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]-4-oxocyclopenta[c]thiophen-6-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 154612961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).