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

C114H152N2O6S8 — CID 102359154

IUPACoctyl (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
SMILESCCCCCCCCOC(=O)/C(C#N)=C/c1ccc(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6oc(-c7sc(-c8sc(-c9ccc(/C=C(\C#N)C(=O)OCCCCCCCC)s9)cc8CCCCCCCC)cc7CCCCCCCC)cc6c(-c6ccc(CC(CC)CCCC)s6)c5o4)s3)s2)s1
InChIInChI=1S/C114H152N2O6S8/c1-11-21-29-35-41-47-55-83-75-103(111-85(57-49-43-37-31-23-13-3)73-101(127-111)97-63-59-91(123-97)71-87(79-115)113(117)119-67-51-45-39-33-25-15-5)129-109(83)95-77-93-105(99-65-61-89(125-99)69-81(19-9)53-27-17-7)108-94(106(107(93)121-95)100-66-62-90(126-100)70-82(20-10)54-28-18-8)78-96(122-108)110-84(56-48-42-36-30-22-12-2)76-104(130-110)112-86(58-50-44-38-32-24-14-4)74-102(128-112)98-64-60-92(124-98)72-88(80-116)114(118)120-68-52-46-40-34-26-16-6/h59-66,71-78,81-82H,11-58,67-70H2,1-10H3/b87-71+,88-72+
InChIKeyOMDFAGXGYPMZPK-VMVFVANISA-N
MW1903.01 g/mol
LogP39.76
Rot. Bonds66

About 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

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 (PubChem CID 102359154) has the molecular formula C114H152N2O6S8 and a molecular weight of 1903.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctyl (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
PubChem CID102359154
Molecular FormulaC114H152N2O6S8
Molecular Weight1903.01 g/mol
Exact Mass1900.94
IUPAC Nameoctyl (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
SMILESCCCCCCCCOC(=O)/C(C#N)=C/c1ccc(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6oc(-c7sc(-c8sc(-c9ccc(/C=C(\C#N)C(=O)OCCCCCCCC)s9)cc8CCCCCCCC)cc7CCCCCCCC)cc6c(-c6ccc(CC(CC)CCCC)s6)c5o4)s3)s2)s1
InChIInChI=1S/C114H152N2O6S8/c1-11-21-29-35-41-47-55-83-75-103(111-85(57-49-43-37-31-23-13-3)73-101(127-111)97-63-59-91(123-97)71-87(79-115)113(117)119-67-51-45-39-33-25-15-5)129-109(83)95-77-93-105(99-65-61-89(125-99)69-81(19-9)53-27-17-7)108-94(106(107(93)121-95)100-66-62-90(126-100)70-82(20-10)54-28-18-8)78-96(122-108)110-84(56-48-42-36-30-22-12-2)76-104(130-110)112-86(58-50-44-38-32-24-14-4)74-102(128-112)98-64-60-92(124-98)72-88(80-116)114(118)120-68-52-46-40-34-26-16-6/h59-66,71-78,81-82H,11-58,67-70H2,1-10H3/b87-71+,88-72+
InChIKeyOMDFAGXGYPMZPK-VMVFVANISA-N
XLogP39.76
TPSA126.46 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds66
Heavy Atoms130
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001903.01
LogP ≤ 539.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'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 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 with MolForge

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Related Compounds

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
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
2-[(2Z)-2-[[5-[5-[2-[5-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146514281
(5Z)-5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[4-octyl-5-[5-[3-octyl-5-[(Z)-(3-octyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 102593401
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
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
(5E)-5-[[5-[5-[5-[4,8-bis[4-chloro-5-(2-ethylhexyl)thiophen-2-yl]-2-[4-hexyl-5-[4-hexyl-5-[5-[(Z)-(3-hexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-hexylthiophen-2-yl]-3-hexylthiophen-2-yl]thiophen-2-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 156599819
5-[[5-[5-[5-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-2-[5-[5-[5-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-octylthiophen-2-yl]thiophen-2-yl]-4-octylthiophen-2-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 155891100
2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-4-dodecylthiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-3-dodecylthiophen-2-yl]methylidene]indene-1,3-dione;2-[[5-[2-[5-[(1,3-dioxoinden-2-ylidene)methyl]-3-(2-ethylhexyl)thiophen-2-yl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-(2-ethylhexyl)thiophen-2-yl]methylidene]indene-1,3-dione
CID 159829947
2-[(2Z)-2-[[5-[4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]-2-[5-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]-3-hexylthiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-hexylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 146514280
2-(2-methylprop-2-enoyloxy)ethyl 5-[4-hexyl-5-[4-hexyl-5-[4-hexyl-5-[5-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylate
CID 58978180
(2Z)-2-[2-[[5-[2-[5-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]-3-dodecylthiophen-2-yl]-4,8-bis[5-(2-decyldodecyl)thiophen-2-yl]thieno[2,3-f][1]benzothiol-6-yl]-4-dodecylthiophen-2-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 122527827

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)/C(C#N)=C/c1ccc(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4cc5c(-c6ccc(CC(CC)CCCC)s6)c6oc(-c7sc(-c8sc(-c9ccc(/C=C(\C#N)C(=O)OCCCCCCCC)s9)cc8CCCCCCCC)cc7CCCCCCCC)cc6c(-c6ccc(CC(CC)CCCC)s6)c5o4)s3)s2)s1.
What is the InChIKey of 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?
The InChIKey is OMDFAGXGYPMZPK-VMVFVANISA-N. The full InChI is InChI=1S/C114H152N2O6S8/c1-11-21-29-35-41-47-55-83-75-103(111-85(57-49-43-37-31-23-13-3)73-101(127-111)97-63-59-91(123-97)71-87(79-115)113(117)119-67-51-45-39-33-25-15-5)129-109(83)95-77-93-105(99-65-61-89(125-99)69-81(19-9)53-27-17-7)108-94(106(107(93)121-95)100-66-62-90(126-100)70-82(20-10)54-28-18-8)78-96(122-108)110-84(56-48-42-36-30-22-12-2)76-104(130-110)112-86(58-50-44-38-32-24-14-4)74-102(128-112)98-64-60-92(124-98)72-88(80-116)114(118)120-68-52-46-40-34-26-16-6/h59-66,71-78,81-82H,11-58,67-70H2,1-10H3/b87-71+,88-72+.
What are the key properties of 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?
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 has a molecular weight of 1903.01 g/mol, XLogP of 39.76, 66 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102359154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).