[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate

C136H114F20O6 — CID 101359989

IUPAC[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate
SMILESCc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(OCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCCCCCCCCOc3c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c3C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C136H114F20O6/c1-93-29-49-103(50-30-93)69-79-113-115(81-71-105-53-33-95(3)34-54-105)119(85-75-109-61-41-99(7)42-62-109)125(120(86-76-110-63-43-100(8)44-64-110)116(113)82-72-106-55-35-96(4)36-56-106)159-89-25-21-17-13-11-15-19-23-27-123(157)161-91-127(137,138)129(141,142)131(145,146)133(149,150)135(153,154)136(155,156)134(151,152)132(147,148)130(143,144)128(139,140)92-162-124(158)28-24-20-16-12-14-18-22-26-90-160-126-121(87-77-111-65-45-101(9)46-66-111)117(83-73-107-57-37-97(5)38-58-107)114(80-70-104-51-31-94(2)32-52-104)118(84-74-108-59-39-98(6)40-60-108)122(126)88-78-112-67-47-102(10)48-68-112/h29-68H,11-28,89-92H2,1-10H3
InChIKeyHYTRMMSWBIKWFG-UHFFFAOYSA-N
MW2224.36 g/mol
LogP32.69
Rot. Bonds37

About [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate

[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate (PubChem CID 101359989) has the molecular formula C136H114F20O6 and a molecular weight of 2224.36 g/mol. Its IUPAC name is [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate.

Molecular Properties

Compound Name[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate
PubChem CID101359989
Molecular FormulaC136H114F20O6
Molecular Weight2224.36 g/mol
Exact Mass2222.83
IUPAC Name[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate
SMILESCc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(OCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCCCCCCCCOc3c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c3C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C136H114F20O6/c1-93-29-49-103(50-30-93)69-79-113-115(81-71-105-53-33-95(3)34-54-105)119(85-75-109-61-41-99(7)42-62-109)125(120(86-76-110-63-43-100(8)44-64-110)116(113)82-72-106-55-35-96(4)36-56-106)159-89-25-21-17-13-11-15-19-23-27-123(157)161-91-127(137,138)129(141,142)131(145,146)133(149,150)135(153,154)136(155,156)134(151,152)132(147,148)130(143,144)128(139,140)92-162-124(158)28-24-20-16-12-14-18-22-26-90-160-126-121(87-77-111-65-45-101(9)46-66-111)117(83-73-107-57-37-97(5)38-58-107)114(80-70-104-51-31-94(2)32-52-104)118(84-74-108-59-39-98(6)40-60-108)122(126)88-78-112-67-47-102(10)48-68-112/h29-68H,11-28,89-92H2,1-10H3
InChIKeyHYTRMMSWBIKWFG-UHFFFAOYSA-N
XLogP32.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms162
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002224.36
LogP ≤ 532.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate with MolForge

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Related Compounds

11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]-N-[4-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoylamino]butyl]undecanamide
CID 177449311
[9-[7-[4-(4-cyanophenyl)phenoxy]heptanoyloxy]-2,2,3,3,4,4,5,5,6,6,7,7,8,8-tetradecafluorononyl] 7-[4-(4-cyanophenyl)phenoxy]heptanoate
CID 132510517
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715
4-[4-[2-(4-methylphenyl)ethynyl]phenoxy]butanoyl chloride
CID 154693907
2-[2-(2-methoxyethoxy)ethoxy]ethyl 11-(4-methylphenoxy)undecanoate
CID 23522622
ethyl 4-[4-(2-phenylethynyl)phenoxy]butanoate
CID 154694040
2,2,3,3,4,4,4-heptafluorobutyl octadecanoate
CID 91691488
5-O-(2,2,3,3,4,4,4-heptafluorobutyl) 1-O-icosyl pentanedioate
CID 91709502
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006

Frequently Asked Questions

What is the IUPAC name of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate?
The IUPAC name of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate (CID 101359989) is [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate.
What is the SMILES notation for [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate?
The canonical SMILES for [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate is Cc1ccc(C#Cc2c(C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c(OCCCCCCCCCCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)COC(=O)CCCCCCCCCCOc3c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c(C#Cc4ccc(C)cc4)c3C#Cc3ccc(C)cc3)c(C#Cc3ccc(C)cc3)c2C#Cc2ccc(C)cc2)cc1.
What is the InChIKey of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate?
The InChIKey is HYTRMMSWBIKWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H114F20O6/c1-93-29-49-103(50-30-93)69-79-113-115(81-71-105-53-33-95(3)34-54-105)119(85-75-109-61-41-99(7)42-62-109)125(120(86-76-110-63-43-100(8)44-64-110)116(113)82-72-106-55-35-96(4)36-56-106)159-89-25-21-17-13-11-15-19-23-27-123(157)161-91-127(137,138)129(141,142)131(145,146)133(149,150)135(153,154)136(155,156)134(151,152)132(147,148)130(143,144)128(139,140)92-162-124(158)28-24-20-16-12-14-18-22-26-90-160-126-121(87-77-111-65-45-101(9)46-66-111)117(83-73-107-57-37-97(5)38-58-107)114(80-70-104-51-31-94(2)32-52-104)118(84-74-108-59-39-98(6)40-60-108)122(126)88-78-112-67-47-102(10)48-68-112/h29-68H,11-28,89-92H2,1-10H3.
What are the key properties of [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate?
[2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate has a molecular weight of 2224.36 g/mol, XLogP of 32.69, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluoro-12-[11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoyloxy]dodecyl] 11-[2,3,4,5,6-pentakis[2-(4-methylphenyl)ethynyl]phenoxy]undecanoate is sourced from PubChem (CID 101359989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).