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)

C62H68N3O2S2Y3- — CID 158858159

IUPAC2-[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)
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(C#Cc3ccc4c(c3)[cH-]c3cc(C#Cc5ccc(/C=C/c6ccc(N(CC)CCOC(=O)NCCCC)cc6)s5)ccc34)s2)cc1.[Y].[Y].[Y]
InChIInChI=1S/C62H68N3O2S2.3Y/c1-5-9-12-14-41-65(42-15-13-10-6-2)55-28-18-49(19-29-55)21-31-57-35-37-59(69-57)33-23-51-25-39-61-53(46-51)47-52-45-50(24-38-60(52)61)22-32-58-36-34-56(68-58)30-20-48-16-26-54(27-17-48)64(8-4)43-44-67-62(66)63-40-11-7-3;;;/h16-21,24-31,34-39,45-47H,5-15,40-44H2,1-4H3,(H,63,66);;;/q-1;;;/b30-20+,31-21+;;;
InChIKeyOHIJKMJIVXYZQJ-UKRCUSNJSA-N
MW1218.10 g/mol
LogP16.29
Rot. Bonds23

About 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)

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) (PubChem CID 158858159) has the molecular formula C62H68N3O2S2Y3- and a molecular weight of 1218.10 g/mol. Its IUPAC name is 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).

Molecular Properties

Compound Name2-[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)
PubChem CID158858159
Molecular FormulaC62H68N3O2S2Y3-
Molecular Weight1218.10 g/mol
Exact Mass1217.19
IUPAC Name2-[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)
SMILESCCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(C#Cc3ccc4c(c3)[cH-]c3cc(C#Cc5ccc(/C=C/c6ccc(N(CC)CCOC(=O)NCCCC)cc6)s5)ccc34)s2)cc1.[Y].[Y].[Y]
InChIInChI=1S/C62H68N3O2S2.3Y/c1-5-9-12-14-41-65(42-15-13-10-6-2)55-28-18-49(19-29-55)21-31-57-35-37-59(69-57)33-23-51-25-39-61-53(46-51)47-52-45-50(24-38-60(52)61)22-32-58-36-34-56(68-58)30-20-48-16-26-54(27-17-48)64(8-4)43-44-67-62(66)63-40-11-7-3;;;/h16-21,24-31,34-39,45-47H,5-15,40-44H2,1-4H3,(H,63,66);;;/q-1;;;/b30-20+,31-21+;;;
InChIKeyOHIJKMJIVXYZQJ-UKRCUSNJSA-N
XLogP16.29
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001218.10
LogP ≤ 516.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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) with MolForge

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Related Compounds

[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
(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
ethyl 2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]anilino]-2-oxoacetate
CID 139033679
4-[N-ethyl-4-(2-pyridin-4-ylethenyl)anilino]butyl acetate
CID 70404215
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
2-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate;2-[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-N-[2-(2-methylheptanoyloxy)ethyl]anilino]ethyl 2-methylheptanoate
CID 91208579
2-(N-decylanilino)ethyl acetate
CID 70658915
2-[4-[(E)-2-[4-(dicyanomethylidene)-6-methylpyran-2-yl]ethenyl]-N-[2-(3-triethoxysilylpropylcarbamoyloxy)ethyl]anilino]ethyl N-(3-triethoxysilylpropyl)carbamate
CID 100959682
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dipentylaniline
CID 67935322
5-[N-ethyl-4-[(E)-2-thiophen-2-ylethenyl]anilino]pentan-1-ol
CID 58914188
2-[4-[3-[4-[bis[2-(propylcarbamoyloxy)ethyl]amino]phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-N-[2-(propylcarbamoyloxy)ethyl]anilino]ethyl N-propylcarbamate
CID 102350317

Frequently Asked Questions

What is the IUPAC name of 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)?
The IUPAC name of 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) is 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).
What is the SMILES notation for 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)?
The canonical SMILES for 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) is CCCCCCN(CCCCCC)c1ccc(/C=C/c2ccc(C#Cc3ccc4c(c3)[cH-]c3cc(C#Cc5ccc(/C=C/c6ccc(N(CC)CCOC(=O)NCCCC)cc6)s5)ccc34)s2)cc1.[Y].[Y].[Y].
What is the InChIKey of 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)?
The InChIKey is OHIJKMJIVXYZQJ-UKRCUSNJSA-N. The full InChI is InChI=1S/C62H68N3O2S2.3Y/c1-5-9-12-14-41-65(42-15-13-10-6-2)55-28-18-49(19-29-55)21-31-57-35-37-59(69-57)33-23-51-25-39-61-53(46-51)47-52-45-50(24-38-60(52)61)22-32-58-36-34-56(68-58)30-20-48-16-26-54(27-17-48)64(8-4)43-44-67-62(66)63-40-11-7-3;;;/h16-21,24-31,34-39,45-47H,5-15,40-44H2,1-4H3,(H,63,66);;;/q-1;;;/b30-20+,31-21+;;;.
What are the key properties of 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)?
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) has a molecular weight of 1218.10 g/mol, XLogP of 16.29, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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) is sourced from PubChem (CID 158858159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).