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

C100H146N2O4S7 — CID 102229301

IUPACoctyl (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
SMILESCCCCCCCCOC(=O)/C(C#N)=C/c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5sc(-c6sc(-c7sc(/C=C(\C#N)C(=O)OCCCCCCCC)cc7CCCCCCCC)cc6CCCCCCCC)cc5CCCCCCCC)s4)s3)s2)s1
InChIInChI=1S/C100H146N2O4S7/c1-9-17-25-33-41-49-57-77-67-85(69-83(75-101)99(103)105-65-55-47-39-31-23-15-7)107-95(77)89-73-81(61-53-45-37-29-21-13-5)97(112-89)91-71-79(59-51-43-35-27-19-11-3)93(110-91)87-63-64-88(109-87)94-80(60-52-44-36-28-20-12-4)72-92(111-94)98-82(62-54-46-38-30-22-14-6)74-90(113-98)96-78(58-50-42-34-26-18-10-2)68-86(108-96)70-84(76-102)100(104)106-66-56-48-40-32-24-16-8/h63-64,67-74H,9-62,65-66H2,1-8H3/b83-69+,84-70+
InChIKeyQYJWIQFWTMEOON-MKWIRMIWSA-N
MW1664.75 g/mol
LogP35.16
Rot. Bonds66

About 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

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 (PubChem CID 102229301) has the molecular formula C100H146N2O4S7 and a molecular weight of 1664.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameoctyl (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
PubChem CID102229301
Molecular FormulaC100H146N2O4S7
Molecular Weight1664.75 g/mol
Exact Mass1662.93
IUPAC Nameoctyl (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
SMILESCCCCCCCCOC(=O)/C(C#N)=C/c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5sc(-c6sc(-c7sc(/C=C(\C#N)C(=O)OCCCCCCCC)cc7CCCCCCCC)cc6CCCCCCCC)cc5CCCCCCCC)s4)s3)s2)s1
InChIInChI=1S/C100H146N2O4S7/c1-9-17-25-33-41-49-57-77-67-85(69-83(75-101)99(103)105-65-55-47-39-31-23-15-7)107-95(77)89-73-81(61-53-45-37-29-21-13-5)97(112-89)91-71-79(59-51-43-35-27-19-11-3)93(110-91)87-63-64-88(109-87)94-80(60-52-44-36-28-20-12-4)72-92(111-94)98-82(62-54-46-38-30-22-14-6)74-90(113-98)96-78(58-50-42-34-26-18-10-2)68-86(108-96)70-84(76-102)100(104)106-66-56-48-40-32-24-16-8/h63-64,67-74H,9-62,65-66H2,1-8H3/b83-69+,84-70+
InChIKeyQYJWIQFWTMEOON-MKWIRMIWSA-N
XLogP35.16
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds66
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001664.75
LogP ≤ 535.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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-[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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
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
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-[(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-(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
2-[[5-[10-[5-(2,2-dicyanoethenyl)-3-hexylthiophen-2-yl]-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-4-hexylthiophen-2-yl]methylidene]propanedinitrile
CID 122449623
butyl 2-cyano-3-thiophen-2-ylprop-2-enoate
CID 76862668
5-[5-[5-[5-[5-(5-carboxythiophen-2-yl)thiophen-2-yl]-4-decylthiophen-2-yl]-3-decylthiophen-2-yl]thiophen-2-yl]thiophene-2-carboxylic acid
CID 100913776
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCOC(=O)/C(C#N)=C/c1cc(CCCCCCCC)c(-c2cc(CCCCCCCC)c(-c3cc(CCCCCCCC)c(-c4ccc(-c5sc(-c6sc(-c7sc(/C=C(\C#N)C(=O)OCCCCCCCC)cc7CCCCCCCC)cc6CCCCCCCC)cc5CCCCCCCC)s4)s3)s2)s1.
What is the InChIKey of 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?
The InChIKey is QYJWIQFWTMEOON-MKWIRMIWSA-N. The full InChI is InChI=1S/C100H146N2O4S7/c1-9-17-25-33-41-49-57-77-67-85(69-83(75-101)99(103)105-65-55-47-39-31-23-15-7)107-95(77)89-73-81(61-53-45-37-29-21-13-5)97(112-89)91-71-79(59-51-43-35-27-19-11-3)93(110-91)87-63-64-88(109-87)94-80(60-52-44-36-28-20-12-4)72-92(111-94)98-82(62-54-46-38-30-22-14-6)74-90(113-98)96-78(58-50-42-34-26-18-10-2)68-86(108-96)70-84(76-102)100(104)106-66-56-48-40-32-24-16-8/h63-64,67-74H,9-62,65-66H2,1-8H3/b83-69+,84-70+.
What are the key properties of 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?
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 has a molecular weight of 1664.75 g/mol, XLogP of 35.16, 66 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 102229301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).