penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate

C54H60O3S3 — CID 58952869

IUPACpenta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate
SMILESC=CC(C=C)OC(=O)CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(-c6ccc(C)s6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C54H60O3S3/c1-6-33-54(34-7-2)46-36-40(22-26-44(46)45-27-23-41(37-47(45)54)50-31-32-52(60-50)51-28-19-38(5)58-51)49-30-29-48(59-49)39-20-24-43(25-21-39)56-35-17-15-13-11-10-12-14-16-18-53(55)57-42(8-3)9-4/h8-9,19-32,36-37,42H,3-4,6-7,10-18,33-35H2,1-2,5H3
InChIKeyMKULATHEIYPKJQ-UHFFFAOYSA-N
MW853.27 g/mol
LogP16.89
Rot. Bonds23

About penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate

penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate (PubChem CID 58952869) has the molecular formula C54H60O3S3 and a molecular weight of 853.27 g/mol. Its IUPAC name is penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate.

Molecular Properties

Compound Namepenta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate
PubChem CID58952869
Molecular FormulaC54H60O3S3
Molecular Weight853.27 g/mol
Exact Mass852.37
IUPAC Namepenta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate
SMILESC=CC(C=C)OC(=O)CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(-c6ccc(C)s6)s5)ccc3-4)s2)cc1
InChIInChI=1S/C54H60O3S3/c1-6-33-54(34-7-2)46-36-40(22-26-44(46)45-27-23-41(37-47(45)54)50-31-32-52(60-50)51-28-19-38(5)58-51)49-30-29-48(59-49)39-20-24-43(25-21-39)56-35-17-15-13-11-10-12-14-16-18-53(55)57-42(8-3)9-4/h8-9,19-32,36-37,42H,3-4,6-7,10-18,33-35H2,1-2,5H3
InChIKeyMKULATHEIYPKJQ-UHFFFAOYSA-N
XLogP16.89
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.27
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

penta-1,4-dien-3-yl 9-[4-[5-[7-[5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]nonanoate
CID 58667658
8-[4-[5-[7-[5-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]octyl 2-methylprop-2-enoate
CID 101166959
2-(4-octoxyphenyl)-5-[7-[5-[5-[7-[5-[5-[7-[5-(4-octoxyphenyl)thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102048532
2-(7-methyl-9,9-dioctylfluoren-2-yl)-5-(4-octoxyphenyl)thiophene
CID 71079155
2-[9,9-didecyl-7-(5-methylthiophen-2-yl)fluoren-2-yl]-5-methylthiophene
CID 21350992
2-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]-5-[5-(4-methoxyphenyl)thiophen-2-yl]thiophene
CID 137380526
2-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]-5-[7-[5-[5-[9,9-dihexyl-7-[5-(4-methoxyphenyl)thiophen-2-yl]fluoren-2-yl]thiophen-2-yl]thiophen-2-yl]-9,9-dioctylfluoren-2-yl]thiophene
CID 102526876
2-(5-hexylthiophen-2-yl)-5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene;2-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-5-[5-[5-[7-(5-methylthiophen-2-yl)-9,9-dioctylfluoren-2-yl]thiophen-2-yl]thiophen-2-yl]thiophene
CID 159312204
4,7-bis[3-fluoro-4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;4,7-bis[4-(9-penta-1,4-dien-3-yloxynonoxy)phenyl]-2,1,3-benzothiadiazole;penta-1,4-dien-3-yl 6-[4-[4-[4-(6-oxo-6-penta-1,4-dien-3-yloxyhexoxy)phenyl]-2,1,3-benzothiadiazol-7-yl]phenoxy]hexanoate
CID 159553861
7-[4-[5-[1,1,3,3-tetramethyl-7'-[4-[4-(4-methylphenyl)phenyl]phenyl]spiro[cyclopentane-2,9'-fluorene]-2'-yl]thiophen-2-yl]phenoxy]heptyl 2-methylidenebutanoate
CID 58112747
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
2-[9,9-dihexyl-7-[5-(4-methylphenyl)thiophen-2-yl]fluoren-2-yl]-5-phenylthiophene
CID 132550965

Frequently Asked Questions

What is the IUPAC name of penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate?
The IUPAC name of penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate (CID 58952869) is penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate.
What is the SMILES notation for penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate?
The canonical SMILES for penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate is C=CC(C=C)OC(=O)CCCCCCCCCCOc1ccc(-c2ccc(-c3ccc4c(c3)C(CCC)(CCC)c3cc(-c5ccc(-c6ccc(C)s6)s5)ccc3-4)s2)cc1.
What is the InChIKey of penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate?
The InChIKey is MKULATHEIYPKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60O3S3/c1-6-33-54(34-7-2)46-36-40(22-26-44(46)45-27-23-41(37-47(45)54)50-31-32-52(60-50)51-28-19-38(5)58-51)49-30-29-48(59-49)39-20-24-43(25-21-39)56-35-17-15-13-11-10-12-14-16-18-53(55)57-42(8-3)9-4/h8-9,19-32,36-37,42H,3-4,6-7,10-18,33-35H2,1-2,5H3.
What are the key properties of penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate?
penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate has a molecular weight of 853.27 g/mol, XLogP of 16.89, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for penta-1,4-dien-3-yl 11-[4-[5-[7-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-9,9-dipropylfluoren-2-yl]thiophen-2-yl]phenoxy]undecanoate is sourced from PubChem (CID 58952869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).