2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate

C100H146N2O4S7 — CID 90162953

IUPAC2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5sc(-c6sc(-c7sc(/C=C(\C#N)C(=O)OCC(CC)CCCC)cc7CCCCCCCC)cc6CCCCCCCC)cc5CCCCCCCC)s4)s3)s2)s1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C100H146N2O4S7/c1-12-22-30-36-42-48-56-77-64-84(66-83(72-101)99(103)105-73-75(20-9)54-28-18-7)107-95(77)89-69-81(60-52-46-40-34-26-16-5)97(112-89)91-67-79(58-50-44-38-32-24-14-3)93(110-91)87-62-63-88(109-87)94-80(59-51-45-39-33-25-15-4)68-92(111-94)98-82(61-53-47-41-35-27-17-6)70-90(113-98)96-78(57-49-43-37-31-23-13-2)65-85(108-96)71-86(102-11)100(104)106-74-76(21-10)55-29-19-8/h62-71,75-76H,12-61,73-74H2,1-10H3/b83-66+,86-71-
InChIKeyQARDZMHQALGMQW-VVCRMLHRSA-N
MW1664.75 g/mol
LogP35.22
Rot. Bonds64

About 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate

2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate (PubChem CID 90162953) has the molecular formula C100H146N2O4S7 and a molecular weight of 1664.75 g/mol. Its IUPAC name is 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
PubChem CID90162953
Molecular FormulaC100H146N2O4S7
Molecular Weight1664.75 g/mol
Exact Mass1662.93
IUPAC Name2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5sc(-c6sc(-c7sc(/C=C(\C#N)C(=O)OCC(CC)CCCC)cc7CCCCCCCC)cc6CCCCCCCC)cc5CCCCCCCC)s4)s3)s2)s1)C(=O)OCC(CC)CCCC
InChIInChI=1S/C100H146N2O4S7/c1-12-22-30-36-42-48-56-77-64-84(66-83(72-101)99(103)105-73-75(20-9)54-28-18-7)107-95(77)89-69-81(60-52-46-40-34-26-16-5)97(112-89)91-67-79(58-50-44-38-32-24-14-3)93(110-91)87-62-63-88(109-87)94-80(59-51-45-39-33-25-15-4)68-92(111-94)98-82(61-53-47-41-35-27-17-6)70-90(113-98)96-78(57-49-43-37-31-23-13-2)65-85(108-96)71-86(102-11)100(104)106-74-76(21-10)55-29-19-8/h62-71,75-76H,12-61,73-74H2,1-10H3/b83-66+,86-71-
InChIKeyQARDZMHQALGMQW-VVCRMLHRSA-N
XLogP35.22
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds64
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.75
LogP ≤ 535.22
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 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate with MolForge

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Related Compounds

ethyl (E)-2-cyano-3-[5-[5-[5-[(Z)-3-ethoxy-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 123211704
octyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate
CID 102229301
octyl (E)-2-cyano-3-[5-[5-[5-[2-[5-[5-[5-[(E)-2-cyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]furo[2,3-f][1]benzofuran-6-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]thiophen-2-yl]prop-2-enoate
CID 102359154
octyl (Z)-3-[5-[5-[5-[(4aS,9R)-11'-[4-hexyl-5-[5-[3-hexyl-5-[(E)-2-isocyano-3-octoxy-3-oxoprop-1-enyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]spiro[1,2,3,4,4a,9a-hexahydrofluorene-9,8'-16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene]-5'-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-2-cyanoprop-2-enoate
CID 140841521
2-ethylhexyl (E)-2-cyano-3-[5-[4-[5-[(E)-2-cyano-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]prop-2-enoate
CID 132515964
(Z)-3-[5-[5-[5-[5-(7-hexyl-2,3-dihydrothieno[3,4-b][1,4]dithiin-5-yl)thiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 140738675
(Z)-3-[5-[5-[5-[4-[5-[5-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 90162948
2-[(5Z)-5-[[5-[5-[5-[5-[5-[5-[5-[(Z)-[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 149398148
2-ethylhexyl (Z)-3-(4-acetamidophenyl)-2-isocyanoprop-2-enoate
CID 58931973
2-ethylhexyl 4,6-bis[5-[5-[5-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-3-fluorothieno[2,3-c]thiophene-2-carboxylate
CID 132511805
2-ethylhexyl 2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
CID 54208122
2-ethylhexyl (2E,4E)-2-cyanohexa-2,4-dienoate
CID 142849721

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate (CID 90162953) is 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate is [C-]#[N+]/C(=C\c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5sc(-c6sc(-c7sc(/C=C(\C#N)C(=O)OCC(CC)CCCC)cc7CCCCCCCC)cc6CCCCCCCC)cc5CCCCCCCC)s4)s3)s2)s1)C(=O)OCC(CC)CCCC.
What is the InChIKey of 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?
The InChIKey is QARDZMHQALGMQW-VVCRMLHRSA-N. The full InChI is InChI=1S/C100H146N2O4S7/c1-12-22-30-36-42-48-56-77-64-84(66-83(72-101)99(103)105-73-75(20-9)54-28-18-7)107-95(77)89-69-81(60-52-46-40-34-26-16-5)97(112-89)91-67-79(58-50-44-38-32-24-14-3)93(110-91)87-62-63-88(109-87)94-80(59-51-45-39-33-25-15-4)68-92(111-94)98-82(61-53-47-41-35-27-17-6)70-90(113-98)96-78(57-49-43-37-31-23-13-2)65-85(108-96)71-86(102-11)100(104)106-74-76(21-10)55-29-19-8/h62-71,75-76H,12-61,73-74H2,1-10H3/b83-66+,86-71-.
What are the key properties of 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate?
2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate has a molecular weight of 1664.75 g/mol, XLogP of 35.22, 64 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-2-cyano-3-[5-[5-[5-[5-[5-[5-[5-[(Z)-3-(2-ethylhexoxy)-2-isocyano-3-oxoprop-1-enyl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]-4-octylthiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 90162953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).