4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate

C56H50F6O3S2 — CID 102089152

IUPAC4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate
SMILESCCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(=O)OCCCCc6ccc7ccc8cccc9ccc6c7c89)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C56H50F6O3S2/c1-4-5-6-7-8-10-30-64-43-27-24-38(25-28-43)48-33-46(35(3)67-48)52-51(54(57,58)56(61,62)55(52,59)60)45-32-47(66-34(45)2)37-17-22-42(23-18-37)53(63)65-31-11-9-13-36-16-19-41-21-20-39-14-12-15-40-26-29-44(36)50(41)49(39)40/h12,14-29,32-33H,4-11,13,30-31H2,1-3H3
InChIKeyZCUIEIVVJWDXSB-UHFFFAOYSA-N
MW949.13 g/mol
LogP17.41
Rot. Bonds18

About 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate

4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate (PubChem CID 102089152) has the molecular formula C56H50F6O3S2 and a molecular weight of 949.13 g/mol. Its IUPAC name is 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate.

Molecular Properties

Compound Name4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate
PubChem CID102089152
Molecular FormulaC56H50F6O3S2
Molecular Weight949.13 g/mol
Exact Mass948.31
IUPAC Name4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate
SMILESCCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(=O)OCCCCc6ccc7ccc8cccc9ccc6c7c89)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1
InChIInChI=1S/C56H50F6O3S2/c1-4-5-6-7-8-10-30-64-43-27-24-38(25-28-43)48-33-46(35(3)67-48)52-51(54(57,58)56(61,62)55(52,59)60)45-32-47(66-34(45)2)37-17-22-42(23-18-37)53(63)65-31-11-9-13-36-16-19-41-21-20-39-14-12-15-40-26-29-44(36)50(41)49(39)40/h12,14-29,32-33H,4-11,13,30-31H2,1-3H3
InChIKeyZCUIEIVVJWDXSB-UHFFFAOYSA-N
XLogP17.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500949.13
LogP ≤ 517.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate with MolForge

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Related Compounds

7-(4-Fluoro-2,6-dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 42628974
4-(Thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 42630806
7-(2,6-Dimethylbenzyloxy)-4-(thiophen-3-yl)-2-naphthoic acid
CID 54581994
3-Fluoro-4-(thiophen-3-yl)-7-(4-(trifluoromethoxy)phenyl)-2-naphthoic acid
CID 54582932
4-Thiophen-3-yl-7-[(2,4,6-trifluorophenyl)methoxy]naphthalene-2-carboxylic acid
CID 42630689
7-{[2-Methyl-5-(trifluoromethyl)benzyl]oxy}-4-(3-thienyl)-2-naphthoic acid
CID 59590483
7-[(2,6-Difluorophenyl)methoxy]-4-thiophen-3-ylnaphthalene-2-carboxylic acid
CID 59590504
4-[2,2-dimethyl-4-(5-methylthiophen-2-yl)benzo[g]chromen-7-yl]benzoic acid;4-[(E)-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]benzoic acid
CID 44377454
Ethyl 4-[3,5-bis(4-ethoxycarbonylphenyl)-7-[4-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]phenyl]-1-adamantyl]benzoate
CID 101781569
Ethyl 4-[3,5-bis(4-ethoxycarbonylphenyl)-7-[4-[2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]ethynyl]phenyl]-1-adamantyl]benzoate
CID 101781572
Methyl 3-[2-[4-[3-[4-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]phenyl]-5,7-bis[4-[2-(3-methoxycarbonylphenyl)ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoate
CID 101781573
3-[2-[4-[3,5-Bis[4-[2-(3-carboxyphenyl)ethynyl]phenyl]-7-[4-[2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(4-methoxyphenyl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]ethynyl]phenyl]-1-adamantyl]phenyl]ethynyl]benzoic acid
CID 101781574

Frequently Asked Questions

What is the IUPAC name of 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate?
The IUPAC name of 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate (CID 102089152) is 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate.
What is the SMILES notation for 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate?
The canonical SMILES for 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate is CCCCCCCCOc1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(=O)OCCCCc6ccc7ccc8cccc9ccc6c7c89)cc5)sc4C)C(F)(F)C(F)(F)C3(F)F)c(C)s2)cc1.
What is the InChIKey of 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate?
The InChIKey is ZCUIEIVVJWDXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H50F6O3S2/c1-4-5-6-7-8-10-30-64-43-27-24-38(25-28-43)48-33-46(35(3)67-48)52-51(54(57,58)56(61,62)55(52,59)60)45-32-47(66-34(45)2)37-17-22-42(23-18-37)53(63)65-31-11-9-13-36-16-19-41-21-20-39-14-12-15-40-26-29-44(36)50(41)49(39)40/h12,14-29,32-33H,4-11,13,30-31H2,1-3H3.
What are the key properties of 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate?
4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate has a molecular weight of 949.13 g/mol, XLogP of 17.41, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyren-1-ylbutyl 4-[4-[3,3,4,4,5,5-hexafluoro-2-[2-methyl-5-(4-octoxyphenyl)thiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]benzoate is sourced from PubChem (CID 102089152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).