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

C72H92N2O6 — CID 139089318

IUPAC4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
SMILESCCCCCCOc1cc(C#Cc2cc(OCCCCCC)c(C#Cc3cc(OCCCCCC)c(C#Cc4ccncc4)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccncc1
InChIInChI=1S/C72H92N2O6/c1-7-13-19-25-47-75-67-55-63(69(77-49-27-21-15-9-3)53-61(67)33-31-59-39-43-73-44-40-59)35-37-65-57-72(80-52-30-24-18-12-6)66(58-71(65)79-51-29-23-17-11-5)38-36-64-56-68(76-48-26-20-14-8-2)62(34-32-60-41-45-74-46-42-60)54-70(64)78-50-28-22-16-10-4/h39-46,53-58H,7-30,47-52H2,1-6H3
InChIKeyFMHDXJZJVSUJMA-UHFFFAOYSA-N
MW1081.54 g/mol
LogP17.83
Rot. Bonds36

About 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

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 (PubChem CID 139089318) has the molecular formula C72H92N2O6 and a molecular weight of 1081.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
PubChem CID139089318
Molecular FormulaC72H92N2O6
Molecular Weight1081.54 g/mol
Exact Mass1080.70
IUPAC Name4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]pyridine
SMILESCCCCCCOc1cc(C#Cc2cc(OCCCCCC)c(C#Cc3cc(OCCCCCC)c(C#Cc4ccncc4)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccncc1
InChIInChI=1S/C72H92N2O6/c1-7-13-19-25-47-75-67-55-63(69(77-49-27-21-15-9-3)53-61(67)33-31-59-39-43-73-44-40-59)35-37-65-57-72(80-52-30-24-18-12-6)66(58-71(65)79-51-29-23-17-11-5)38-36-64-56-68(76-48-26-20-14-8-2)62(34-32-60-41-45-74-46-42-60)54-70(64)78-50-28-22-16-10-4/h39-46,53-58H,7-30,47-52H2,1-6H3
InChIKeyFMHDXJZJVSUJMA-UHFFFAOYSA-N
XLogP17.83
TPSA81.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds36
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.54
LogP ≤ 517.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
CID 177439785
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-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
CID 102104643
1,4-didodecoxy-2,5-bis[2-(4-ethynylphenyl)ethynyl]benzene
CID 166512403
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
3-[2-[2,5-dioctoxy-4-(2-thiophen-3-ylethynyl)phenyl]ethynyl]thiophene
CID 102478784
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
2-[2,5-didodecoxy-4-(2-trimethylsilylethynyl)phenyl]ethynyl-trimethylsilane
CID 25231751
3-[2-[2,5-dioctoxy-4-[2-(1,10-phenanthrolin-3-yl)ethynyl]phenyl]ethynyl]-1,10-phenanthroline
CID 11843251
1-[2-[3-[8-[3,5-bis[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]octa-1,3,5,7-tetraynyl]-5-[2-(2,5-didecoxy-4-ethynylphenyl)ethynyl]phenyl]ethynyl]-2,5-didecoxy-4-ethynylbenzene
CID 45140994
[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1cc(C#Cc2cc(OCCCCCC)c(C#Cc3cc(OCCCCCC)c(C#Cc4ccncc4)cc3OCCCCCC)cc2OCCCCCC)c(OCCCCCC)cc1C#Cc1ccncc1.
What is the InChIKey of 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?
The InChIKey is FMHDXJZJVSUJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H92N2O6/c1-7-13-19-25-47-75-67-55-63(69(77-49-27-21-15-9-3)53-61(67)33-31-59-39-43-73-44-40-59)35-37-65-57-72(80-52-30-24-18-12-6)66(58-71(65)79-51-29-23-17-11-5)38-36-64-56-68(76-48-26-20-14-8-2)62(34-32-60-41-45-74-46-42-60)54-70(64)78-50-28-22-16-10-4/h39-46,53-58H,7-30,47-52H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 1081.54 g/mol, XLogP of 17.83, 36 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139089318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).