[4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate

C76H89N3O3S2 — CID 89433521

IUPAC[4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(C#Cc3ccc4c(c3)C(CCCC)(CCCC)c3cc(C#Cc5ccc(/C=C/c6ccc(N(CC)CCOc7ccc(OC(=O)NCCCC)cc7)cc6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C76H89N3O3S2/c1-7-13-18-20-53-79(54-21-19-14-8-2)64-34-24-60(25-35-64)27-41-68-45-47-70(84-68)43-29-62-31-49-72-71-48-30-61(57-73(71)76(50-15-9-3,51-16-10-4)74(72)58-62)28-42-69-46-44-67(83-69)40-26-59-22-32-63(33-23-59)78(12-6)55-56-81-65-36-38-66(39-37-65)82-75(80)77-52-17-11-5/h22-27,30-41,44-49,57-58H,7-21,50-56H2,1-6H3,(H,77,80)/b40-26+,41-27+
InChIKeyRCSMRBQLLYPZCD-FCUXNWHZSA-N
MW1156.70 g/mol
LogP20.36
Rot. Bonds31

About [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate

[4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate (PubChem CID 89433521) has the molecular formula C76H89N3O3S2 and a molecular weight of 1156.70 g/mol. Its IUPAC name is [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate.

Molecular Properties

Compound Name[4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate
PubChem CID89433521
Molecular FormulaC76H89N3O3S2
Molecular Weight1156.70 g/mol
Exact Mass1155.63
IUPAC Name[4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(C#Cc3ccc4c(c3)C(CCCC)(CCCC)c3cc(C#Cc5ccc(/C=C/c6ccc(N(CC)CCOc7ccc(OC(=O)NCCCC)cc7)cc6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C76H89N3O3S2/c1-7-13-18-20-53-79(54-21-19-14-8-2)64-34-24-60(25-35-64)27-41-68-45-47-70(84-68)43-29-62-31-49-72-71-48-30-61(57-73(71)76(50-15-9-3,51-16-10-4)74(72)58-62)28-42-69-46-44-67(83-69)40-26-59-22-32-63(33-23-59)78(12-6)55-56-81-65-36-38-66(39-37-65)82-75(80)77-52-17-11-5/h22-27,30-41,44-49,57-58H,7-21,50-56H2,1-6H3,(H,77,80)/b40-26+,41-27+
InChIKeyRCSMRBQLLYPZCD-FCUXNWHZSA-N
XLogP20.36
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds31
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001156.70
LogP ≤ 520.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate with MolForge

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Related Compounds

2-[4-[(E)-2-[5-[2-[7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]-9H-fluoren-9-id-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethyl N-butylcarbamate;tris(yttrium)
CID 158858159
(E)-3-[5-[2-[4-[ethyl(propyl)amino]phenyl]ethynyl]thiophen-2-yl]prop-2-enoic acid
CID 176936589
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
4-[(E)-2-[9,9-dihexyl-7-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]fluoren-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102326993
N-[4-[9,9-dioctyl-7-(2-trimethylsilylethynyl)fluoren-2-yl]phenyl]-4-(4-hexoxyphenyl)-N-[4-(4-hexoxyphenyl)phenyl]aniline
CID 153392981
2,5-bis[2-[4-(4-hexoxyphenyl)phenyl]ethynyl]thiophene
CID 58721131
4-[(1E,3E)-4-(4-butoxyphenyl)buta-1,3-dienyl]-N,N-diethylaniline
CID 59296825
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
(Z)-2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975593
2-cyano-3-[9,9-dibutyl-7-(dibutylamino)fluoren-2-yl]prop-2-enoic acid
CID 70975594
9,9-dibutyl-2,7-bis[(E)-2-(4-methylphenyl)ethenyl]fluorene
CID 122221081

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate?
The IUPAC name of [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate (CID 89433521) is [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate.
What is the SMILES notation for [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate?
The canonical SMILES for [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate is CCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(C#Cc3ccc4c(c3)C(CCCC)(CCCC)c3cc(C#Cc5ccc(/C=C/c6ccc(N(CC)CCOc7ccc(OC(=O)NCCCC)cc7)cc6)s5)ccc3-4)s2)cc1.
What is the InChIKey of [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate?
The InChIKey is RCSMRBQLLYPZCD-FCUXNWHZSA-N. The full InChI is InChI=1S/C76H89N3O3S2/c1-7-13-18-20-53-79(54-21-19-14-8-2)64-34-24-60(25-35-64)27-41-68-45-47-70(84-68)43-29-62-31-49-72-71-48-30-61(57-73(71)76(50-15-9-3,51-16-10-4)74(72)58-62)28-42-69-46-44-67(83-69)40-26-59-22-32-63(33-23-59)78(12-6)55-56-81-65-36-38-66(39-37-65)82-75(80)77-52-17-11-5/h22-27,30-41,44-49,57-58H,7-21,50-56H2,1-6H3,(H,77,80)/b40-26+,41-27+.
What are the key properties of [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate?
[4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate has a molecular weight of 1156.70 g/mol, XLogP of 20.36, 31 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[(E)-2-[5-[2-[9,9-dibutyl-7-[2-[5-[(E)-2-[4-(dihexylamino)phenyl]ethenyl]thiophen-2-yl]ethynyl]fluoren-2-yl]ethynyl]thiophen-2-yl]ethenyl]-N-ethylanilino]ethoxy]phenyl] N-butylcarbamate is sourced from PubChem (CID 89433521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).