[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

C158H206O18S2 — CID 101336076

IUPAC[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
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(OC(=O)C=S)cc8)cc7OCCCCCC)cc6OCCCCCC)cc5OCCCCCC)cc4OCCCCCC)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccc(OC(=O)C=S)cc1
InChIInChI=1S/C158H206O18S2/c1-15-29-43-57-95-161-143-111-129(145(163-97-59-45-31-17-3)109-127(143)77-71-125-73-91-141(92-74-125)175-157(159)123-177)79-81-131-113-149(167-101-63-49-35-21-7)133(115-147(131)165-99-61-47-33-19-5)83-85-135-117-153(171-105-67-53-39-25-11)137(119-151(135)169-103-65-51-37-23-9)87-89-139-121-156(174-108-70-56-42-28-14)140(122-155(139)173-107-69-55-41-27-13)90-88-138-120-152(170-104-66-52-38-24-10)136(118-154(138)172-106-68-54-40-26-12)86-84-134-116-148(166-100-62-48-34-20-6)132(114-150(134)168-102-64-50-36-22-8)82-80-130-112-144(162-96-58-44-30-16-2)128(110-146(130)164-98-60-46-32-18-4)78-72-126-75-93-142(94-76-126)176-158(160)124-178/h73-76,91-94,109-124H,15-70,95-108H2,1-14H3
InChIKeyABFZJMMGAFKYSM-UHFFFAOYSA-N
MW2457.50 g/mol
LogP40.12
Rot. Bonds88

About [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

[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 (PubChem CID 101336076) has the molecular formula C158H206O18S2 and a molecular weight of 2457.50 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID101336076
Molecular FormulaC158H206O18S2
Molecular Weight2457.50 g/mol
Exact Mass2455.46
IUPAC Name[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
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(OC(=O)C=S)cc8)cc7OCCCCCC)cc6OCCCCCC)cc5OCCCCCC)cc4OCCCCCC)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccc(OC(=O)C=S)cc1
InChIInChI=1S/C158H206O18S2/c1-15-29-43-57-95-161-143-111-129(145(163-97-59-45-31-17-3)109-127(143)77-71-125-73-91-141(92-74-125)175-157(159)123-177)79-81-131-113-149(167-101-63-49-35-21-7)133(115-147(131)165-99-61-47-33-19-5)83-85-135-117-153(171-105-67-53-39-25-11)137(119-151(135)169-103-65-51-37-23-9)87-89-139-121-156(174-108-70-56-42-28-14)140(122-155(139)173-107-69-55-41-27-13)90-88-138-120-152(170-104-66-52-38-24-10)136(118-154(138)172-106-68-54-40-26-12)86-84-134-116-148(166-100-62-48-34-20-6)132(114-150(134)168-102-64-50-36-22-8)82-80-130-112-144(162-96-58-44-30-16-2)128(110-146(130)164-98-60-46-32-18-4)78-72-126-75-93-142(94-76-126)176-158(160)124-178/h73-76,91-94,109-124H,15-70,95-108H2,1-14H3
InChIKeyABFZJMMGAFKYSM-UHFFFAOYSA-N
XLogP40.12
TPSA181.82 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds88
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002457.50
LogP ≤ 540.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Related Compounds

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
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
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
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
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
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
bis(4-hexoxyphenyl) (E)-but-2-enedioate
CID 21029008
2-trimethylsilylethyl 4-[2-[4-[2-(2,5-didodecoxy-4-ethynylphenyl)ethynyl]-2,5-didodecoxyphenyl]ethynyl]benzoate
CID 11309318
1,4-dibromo-2,5-bis[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 15320335

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 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(OC(=O)C=S)cc8)cc7OCCCCCC)cc6OCCCCCC)cc5OCCCCCC)cc4OCCCCCC)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccc(OC(=O)C=S)cc1.
What is the InChIKey of [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?
The InChIKey is ABFZJMMGAFKYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C158H206O18S2/c1-15-29-43-57-95-161-143-111-129(145(163-97-59-45-31-17-3)109-127(143)77-71-125-73-91-141(92-74-125)175-157(159)123-177)79-81-131-113-149(167-101-63-49-35-21-7)133(115-147(131)165-99-61-47-33-19-5)83-85-135-117-153(171-105-67-53-39-25-11)137(119-151(135)169-103-65-51-37-23-9)87-89-139-121-156(174-108-70-56-42-28-14)140(122-155(139)173-107-69-55-41-27-13)90-88-138-120-152(170-104-66-52-38-24-10)136(118-154(138)172-106-68-54-40-26-12)86-84-134-116-148(166-100-62-48-34-20-6)132(114-150(134)168-102-64-50-36-22-8)82-80-130-112-144(162-96-58-44-30-16-2)128(110-146(130)164-98-60-46-32-18-4)78-72-126-75-93-142(94-76-126)176-158(160)124-178/h73-76,91-94,109-124H,15-70,95-108H2,1-14H3.
What are the key properties of [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?
[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 has a molecular weight of 2457.50 g/mol, XLogP of 40.12, 88 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 101336076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).