S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate

C158H210O16S2 — CID 101235311

IUPACS-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
SMILESCCCCCCOc1cc(C#Cc2cc(OCCCCCC)c(C#Cc3cc(OCCCCCC)c(C#Cc4cc(OCCCCCC)c(C#Cc5cc(OCCCCCC)c(C#Cc6cc(OCCCCCC)c(C#Cc7cc(OCCCCCC)c(C#Cc8ccc(SC(C)=O)cc8)cc7OCCCCCC)cc6OCCCCCC)cc5OCCCCCC)cc4OCCCCCC)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C158H210O16S2/c1-17-31-45-59-97-161-145-113-131(147(163-99-61-47-33-19-3)111-129(145)79-73-127-75-93-143(94-76-127)175-125(15)159)81-83-133-115-151(167-103-65-51-37-23-7)135(117-149(133)165-101-63-49-35-21-5)85-87-137-119-155(171-107-69-55-41-27-11)139(121-153(137)169-105-67-53-39-25-9)89-91-141-123-158(174-110-72-58-44-30-14)142(124-157(141)173-109-71-57-43-29-13)92-90-140-122-154(170-106-68-54-40-26-10)138(120-156(140)172-108-70-56-42-28-12)88-86-136-118-150(166-102-64-50-36-22-6)134(116-152(136)168-104-66-52-38-24-8)84-82-132-114-146(162-98-60-46-32-18-2)130(112-148(132)164-100-62-48-34-20-4)80-74-128-77-95-144(96-78-128)176-126(16)160/h75-78,93-96,111-124H,17-72,97-110H2,1-16H3
InChIKeyMDKXYSBKLQSDIN-UHFFFAOYSA-N
MW2429.54 g/mol
LogP41.59
Rot. Bonds86

About S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate

S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate (PubChem CID 101235311) has the molecular formula C158H210O16S2 and a molecular weight of 2429.54 g/mol. Its IUPAC name is S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate.

Molecular Properties

Compound NameS-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
PubChem CID101235311
Molecular FormulaC158H210O16S2
Molecular Weight2429.54 g/mol
Exact Mass2427.51
IUPAC NameS-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate
SMILESCCCCCCOc1cc(C#Cc2cc(OCCCCCC)c(C#Cc3cc(OCCCCCC)c(C#Cc4cc(OCCCCCC)c(C#Cc5cc(OCCCCCC)c(C#Cc6cc(OCCCCCC)c(C#Cc7cc(OCCCCCC)c(C#Cc8ccc(SC(C)=O)cc8)cc7OCCCCCC)cc6OCCCCCC)cc5OCCCCCC)cc4OCCCCCC)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccc(SC(C)=O)cc1
InChIInChI=1S/C158H210O16S2/c1-17-31-45-59-97-161-145-113-131(147(163-99-61-47-33-19-3)111-129(145)79-73-127-75-93-143(94-76-127)175-125(15)159)81-83-133-115-151(167-103-65-51-37-23-7)135(117-149(133)165-101-63-49-35-21-5)85-87-137-119-155(171-107-69-55-41-27-11)139(121-153(137)169-105-67-53-39-25-9)89-91-141-123-158(174-110-72-58-44-30-14)142(124-157(141)173-109-71-57-43-29-13)92-90-140-122-154(170-106-68-54-40-26-10)138(120-156(140)172-108-70-56-42-28-12)88-86-136-118-150(166-102-64-50-36-22-6)134(116-152(136)168-104-66-52-38-24-8)84-82-132-114-146(162-98-60-46-32-18-2)130(112-148(132)164-100-62-48-34-20-4)80-74-128-77-95-144(96-78-128)176-126(16)160/h75-78,93-96,111-124H,17-72,97-110H2,1-16H3
InChIKeyMDKXYSBKLQSDIN-UHFFFAOYSA-N
XLogP41.59
TPSA163.36 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds86
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002429.54
LogP ≤ 541.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate with MolForge

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Related Compounds

S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-bis(3-methylbutoxy)phenyl]ethynyl]phenyl] ethanethioate
CID 102470652
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-trimethylsilylethynyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl]ethynyl-trimethylsilane
CID 102073656
4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
CID 139089318
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
4-[2-[4-[2-[4-[2-[4-[2-[4-(dihexylamino)phenyl]ethynyl]phenyl]ethynyl]-2,5-dioctoxyphenyl]ethynyl]phenyl]ethynyl]-N,N-dihexylaniline
CID 87442215
S-[4-[2-(3-dodecyl-4-ethynylphenyl)ethynyl]phenyl] ethanethioate
CID 10789471
cyclopentane;1-cyclopentyl-12-[4-(12-cyclopentyl-12-oxododecoxy)-2,5-bis[2-[2,5-didodecoxy-4-(2-phenylethynyl)phenyl]ethynyl]phenoxy]dodecan-1-one
CID 91005159
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318

Frequently Asked Questions

What is the IUPAC name of S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate?
The IUPAC name of S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate (CID 101235311) is S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate.
What is the SMILES notation for S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate?
The canonical SMILES for S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate is CCCCCCOc1cc(C#Cc2cc(OCCCCCC)c(C#Cc3cc(OCCCCCC)c(C#Cc4cc(OCCCCCC)c(C#Cc5cc(OCCCCCC)c(C#Cc6cc(OCCCCCC)c(C#Cc7cc(OCCCCCC)c(C#Cc8ccc(SC(C)=O)cc8)cc7OCCCCCC)cc6OCCCCCC)cc5OCCCCCC)cc4OCCCCCC)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccc(SC(C)=O)cc1.
What is the InChIKey of S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate?
The InChIKey is MDKXYSBKLQSDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C158H210O16S2/c1-17-31-45-59-97-161-145-113-131(147(163-99-61-47-33-19-3)111-129(145)79-73-127-75-93-143(94-76-127)175-125(15)159)81-83-133-115-151(167-103-65-51-37-23-7)135(117-149(133)165-101-63-49-35-21-5)85-87-137-119-155(171-107-69-55-41-27-11)139(121-153(137)169-105-67-53-39-25-9)89-91-141-123-158(174-110-72-58-44-30-14)142(124-157(141)173-109-71-57-43-29-13)92-90-140-122-154(170-106-68-54-40-26-10)138(120-156(140)172-108-70-56-42-28-12)88-86-136-118-150(166-102-64-50-36-22-6)134(116-152(136)168-104-66-52-38-24-8)84-82-132-114-146(162-98-60-46-32-18-2)130(112-148(132)164-100-62-48-34-20-4)80-74-128-77-95-144(96-78-128)176-126(16)160/h75-78,93-96,111-124H,17-72,97-110H2,1-16H3.
What are the key properties of S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate?
S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate has a molecular weight of 2429.54 g/mol, XLogP of 41.59, 86 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] ethanethioate is sourced from PubChem (CID 101235311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).