2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one

C210H276N4O34 — CID 158843310

IUPAC2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one
SMILESCCCCCCCCCCCCOc1cc(C#Cc2cc(OCCCCCCCCCCCC(=O)c3ccncc3)c(C#Cc3cc(OCCCCCCCCCCCC)c(C#Cc4ccccc4)cc3OCCCCCCCCCCCC)cc2OCCCCCCCCCCCC(=O)c2ccncc2)c(OCCCCCCCCCCCC)cc1C#Cc1ccccc1.COCCOCCOCCOc1cc(C#Cc2cc(OCCOCCOCCOC(=O)c3ccncc3)c(C#Cc3cc(OCCOCCOCCOC)c(C#Cc4ccccc4)cc3OCCOCCOCCOC)cc2OCCOCCOCCOC(=O)c2ccncc2)c(OCCOCCOCCOC)cc1C#Cc1ccccc1
InChIInChI=1S/C120H168N2O8.C90H108N2O26/c1-5-9-13-17-21-25-33-41-49-63-91-125-115-99-109(117(97-107(115)77-75-103-69-57-55-58-70-103)127-93-65-51-43-35-27-23-19-15-11-7-3)79-81-111-101-120(130-96-68-54-46-38-30-32-40-48-62-74-114(124)106-85-89-122-90-86-106)112(102-119(111)129-95-67-53-45-37-29-31-39-47-61-73-113(123)105-83-87-121-88-84-105)82-80-110-100-116(126-92-64-50-42-34-26-22-18-14-10-6-2)108(78-76-104-71-59-56-60-72-104)98-118(110)128-94-66-52-44-36-28-24-20-16-12-8-4;1-95-31-35-99-39-43-103-51-59-111-83-69-79(85(113-61-53-105-45-41-101-37-33-97-3)67-77(83)17-15-73-11-7-5-8-12-73)19-21-81-71-88(116-64-56-108-48-50-110-58-66-118-90(94)76-25-29-92-30-26-76)82(72-87(81)115-63-55-107-47-49-109-57-65-117-89(93)75-23-27-91-28-24-75)22-20-80-70-84(112-60-52-104-44-40-100-36-32-96-2)78(18-16-74-13-9-6-10-14-74)68-86(80)114-62-54-106-46-42-102-38-34-98-4/h55-60,69-72,83-90,97-102H,5-54,61-68,73-74,91-96H2,1-4H3;5-14,23-30,67-72H,31-66H2,1-4H3
InChIKeyIYNCXXKWXVYGLX-UHFFFAOYSA-N
MW3400.51 g/mol
LogP42.45
Rot. Bonds138

About 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one

2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one (PubChem CID 158843310) has the molecular formula C210H276N4O34 and a molecular weight of 3400.51 g/mol. Its IUPAC name is 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one.

Molecular Properties

Compound Name2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one
PubChem CID158843310
Molecular FormulaC210H276N4O34
Molecular Weight3400.51 g/mol
Exact Mass3398.00
IUPAC Name2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one
SMILESCCCCCCCCCCCCOc1cc(C#Cc2cc(OCCCCCCCCCCCC(=O)c3ccncc3)c(C#Cc3cc(OCCCCCCCCCCCC)c(C#Cc4ccccc4)cc3OCCCCCCCCCCCC)cc2OCCCCCCCCCCCC(=O)c2ccncc2)c(OCCCCCCCCCCCC)cc1C#Cc1ccccc1.COCCOCCOCCOc1cc(C#Cc2cc(OCCOCCOCCOC(=O)c3ccncc3)c(C#Cc3cc(OCCOCCOCCOC)c(C#Cc4ccccc4)cc3OCCOCCOCCOC)cc2OCCOCCOCCOC(=O)c2ccncc2)c(OCCOCCOCCOC)cc1C#Cc1ccccc1
InChIInChI=1S/C120H168N2O8.C90H108N2O26/c1-5-9-13-17-21-25-33-41-49-63-91-125-115-99-109(117(97-107(115)77-75-103-69-57-55-58-70-103)127-93-65-51-43-35-27-23-19-15-11-7-3)79-81-111-101-120(130-96-68-54-46-38-30-32-40-48-62-74-114(124)106-85-89-122-90-86-106)112(102-119(111)129-95-67-53-45-37-29-31-39-47-61-73-113(123)105-83-87-121-88-84-105)82-80-110-100-116(126-92-64-50-42-34-26-22-18-14-10-6-2)108(78-76-104-71-59-56-60-72-104)98-118(110)128-94-66-52-44-36-28-24-20-16-12-8-4;1-95-31-35-99-39-43-103-51-59-111-83-69-79(85(113-61-53-105-45-41-101-37-33-97-3)67-77(83)17-15-73-11-7-5-8-12-73)19-21-81-71-88(116-64-56-108-48-50-110-58-66-118-90(94)76-25-29-92-30-26-76)82(72-87(81)115-63-55-107-47-49-109-57-65-117-89(93)75-23-27-91-28-24-75)22-20-80-70-84(112-60-52-104-44-40-100-36-32-96-2)78(18-16-74-13-9-6-10-14-74)68-86(80)114-62-54-106-46-42-102-38-34-98-4/h55-60,69-72,83-90,97-102H,5-54,61-68,73-74,91-96H2,1-4H3;5-14,23-30,67-72H,31-66H2,1-4H3
InChIKeyIYNCXXKWXVYGLX-UHFFFAOYSA-N
XLogP42.45
TPSA396.74 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds138
Heavy Atoms248
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003400.51
LogP ≤ 542.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one with MolForge

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Related Compounds

CID 160656125
CID 160656125
4-[3-[2-[2-[2-[2,6-Bis[2-(4-pyridin-4-ylphenyl)ethynyl]phenoxy]ethoxy]ethoxy]ethoxy]-5-pyridin-4-ylphenyl]pyridine
CID 101863202
4,4'-Bis[(2,2':6',2''-terpyridin-4-yl)ethynyl]-2,2'-(3,6,9-trioxaundecane-1,11-diyldioxy)-1,1'-biphenyl ethyl acetate solvate
CID 139067248
tetrakis(N,N-dimethylformamide);bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);4-[[26,27,28-tris[(4-carboxyphenyl)methoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxymethyl]benzoic acid
CID 139146468
Bis(acetonitrile);bis(5,8,11,14,17,25,33,37,40,43,46,49-dodecaoxa-50-azapentacyclo[19.15.13.127,31.04,35.018,23]pentaconta-1(36),2,4(35),18(23),19,21,27,29,31(50)-nonaene-26,32-dione);1-methyl-4-[2-(1-methylpyridin-1-ium-4-yl)ethyl]pyridin-1-ium;dihexafluorophosphate;dihydrate
CID 139200175
13,16,19,33,36,39-Hexaoxaheptacyclo[29.9.1.111,21.05,40.07,12.020,25.027,32]dotetraconta-1,3,5(40),7(12),8,10,20(25),21,23,27(32),28,30-dodecaene-3,9,23,29-tetracarboxylic acid;tetrakis(4-methylpyridine)
CID 168339041
4-[4-(5-Pentylpyridin-2-YL)benzoyloxy]phenyl 4-(5-pentylpyridin-2-YL)benzoate
CID 3388338
12-[2,5-Bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one
CID 57530432
2-[2-[2-[2,5-Bis[2-[4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate
CID 57530439
2-[2-[2-[2,5-Bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate
CID 57530455
Bis[3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenyl] benzene-1,3-dicarboxylate
CID 57968026
[3-[3-[3,5-Bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenyl] 3-[[3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]phenyl]peroxymethyl]benzoate
CID 57968084

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one?
The IUPAC name of 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one (CID 158843310) is 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one.
What is the SMILES notation for 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one?
The canonical SMILES for 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one is CCCCCCCCCCCCOc1cc(C#Cc2cc(OCCCCCCCCCCCC(=O)c3ccncc3)c(C#Cc3cc(OCCCCCCCCCCCC)c(C#Cc4ccccc4)cc3OCCCCCCCCCCCC)cc2OCCCCCCCCCCCC(=O)c2ccncc2)c(OCCCCCCCCCCCC)cc1C#Cc1ccccc1.COCCOCCOCCOc1cc(C#Cc2cc(OCCOCCOCCOC(=O)c3ccncc3)c(C#Cc3cc(OCCOCCOCCOC)c(C#Cc4ccccc4)cc3OCCOCCOCCOC)cc2OCCOCCOCCOC(=O)c2ccncc2)c(OCCOCCOCCOC)cc1C#Cc1ccccc1.
What is the InChIKey of 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one?
The InChIKey is IYNCXXKWXVYGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H168N2O8.C90H108N2O26/c1-5-9-13-17-21-25-33-41-49-63-91-125-115-99-109(117(97-107(115)77-75-103-69-57-55-58-70-103)127-93-65-51-43-35-27-23-19-15-11-7-3)79-81-111-101-120(130-96-68-54-46-38-30-32-40-48-62-74-114(124)106-85-89-122-90-86-106)112(102-119(111)129-95-67-53-45-37-29-31-39-47-61-73-113(123)105-83-87-121-88-84-105)82-80-110-100-116(126-92-64-50-42-34-26-22-18-14-10-6-2)108(78-76-104-71-59-56-60-72-104)98-118(110)128-94-66-52-44-36-28-24-20-16-12-8-4;1-95-31-35-99-39-43-103-51-59-111-83-69-79(85(113-61-53-105-45-41-101-37-33-97-3)67-77(83)17-15-73-11-7-5-8-12-73)19-21-81-71-88(116-64-56-108-48-50-110-58-66-118-90(94)76-25-29-92-30-26-76)82(72-87(81)115-63-55-107-47-49-109-57-65-117-89(93)75-23-27-91-28-24-75)22-20-80-70-84(112-60-52-104-44-40-100-36-32-96-2)78(18-16-74-13-9-6-10-14-74)68-86(80)114-62-54-106-46-42-102-38-34-98-4/h55-60,69-72,83-90,97-102H,5-54,61-68,73-74,91-96H2,1-4H3;5-14,23-30,67-72H,31-66H2,1-4H3.
What are the key properties of 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one?
2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one has a molecular weight of 3400.51 g/mol, XLogP of 42.45, 138 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2,5-bis[2-[2,5-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-4-(2-phenylethynyl)phenyl]ethynyl]-4-[2-[2-[2-(pyridine-4-carbonyloxy)ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethyl pyridine-4-carboxylate;12-[2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]-4-(12-oxo-12-pyridin-4-yldodecoxy)phenoxy]-1-pyridin-4-yldodecan-1-one is sourced from PubChem (CID 158843310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).