4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine

C57H85NO3 — CID 102104643

IUPAC4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
SMILESCCCCCCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccncc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C57H85NO3/c1-4-7-10-13-16-19-22-25-28-31-46-59-55-49-54(41-40-52-36-34-51(35-37-52)38-39-53-42-44-58-45-43-53)50-56(60-47-32-29-26-23-20-17-14-11-8-5-2)57(55)61-48-33-30-27-24-21-18-15-12-9-6-3/h34-37,42-45,49-50H,4-33,46-48H2,1-3H3
InChIKeyRAHVUJWCOOBNEI-UHFFFAOYSA-N
MW832.31 g/mol
LogP16.78
Rot. Bonds36

About 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine

4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine (PubChem CID 102104643) has the molecular formula C57H85NO3 and a molecular weight of 832.31 g/mol. Its IUPAC name is 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine.

Molecular Properties

Compound Name4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
PubChem CID102104643
Molecular FormulaC57H85NO3
Molecular Weight832.31 g/mol
Exact Mass831.65
IUPAC Name4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine
SMILESCCCCCCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccncc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C57H85NO3/c1-4-7-10-13-16-19-22-25-28-31-46-59-55-49-54(41-40-52-36-34-51(35-37-52)38-39-53-42-44-58-45-43-53)50-56(60-47-32-29-26-23-20-17-14-11-8-5-2)57(55)61-48-33-30-27-24-21-18-15-12-9-6-3/h34-37,42-45,49-50H,4-33,46-48H2,1-3H3
InChIKeyRAHVUJWCOOBNEI-UHFFFAOYSA-N
XLogP16.78
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.31
LogP ≤ 516.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2,5-bis[2-[5-[2-(3,4,5-tridodecoxyphenyl)ethynyl]pyrazin-2-yl]ethynyl]pyrazine
CID 101334585
trimethyl-[2-(3,4,5-tridodecoxyphenyl)ethynyl]silane
CID 71375964
bis(4-[2-(4-ethynyl-2,5-dihexoxyphenyl)ethynyl]pyridine);platinum(2+)
CID 177439785
5-ethynyl-1,2,3-trihexoxybenzene
CID 132509384
25,26,27,28-tetrabutoxy-5,11,17,23-tetrakis[2-[4-[2-(4-dodecoxyphenyl)ethynyl]phenyl]ethynyl]pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102213607
4-[2-(3,4-didodecoxyphenyl)ethynyl]benzonitrile
CID 122400688
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
1-[2-[4-[2-[4,5-didodecoxy-2-(2-phenylethynyl)phenyl]ethynyl]phenyl]ethynyl]-4,5-didodecoxy-2-(2-phenylethynyl)benzene
CID 102522534
2,5-dimethyl-3,6-bis[4-[2-(3,4,5-tripropoxyphenyl)ethynyl]phenyl]pyrazine
CID 50937086
5-methyl-1,2,3-tri(undecoxy)benzene
CID 91267120
4-pentoxypyridine
CID 23560340

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine?
The IUPAC name of 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine (CID 102104643) is 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine.
What is the SMILES notation for 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine?
The canonical SMILES for 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine is CCCCCCCCCCCCOc1cc(C#Cc2ccc(C#Cc3ccncc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine?
The InChIKey is RAHVUJWCOOBNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H85NO3/c1-4-7-10-13-16-19-22-25-28-31-46-59-55-49-54(41-40-52-36-34-51(35-37-52)38-39-53-42-44-58-45-43-53)50-56(60-47-32-29-26-23-20-17-14-11-8-5-2)57(55)61-48-33-30-27-24-21-18-15-12-9-6-3/h34-37,42-45,49-50H,4-33,46-48H2,1-3H3.
What are the key properties of 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine?
4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine has a molecular weight of 832.31 g/mol, XLogP of 16.78, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-(3,4,5-tridodecoxyphenyl)ethynyl]phenyl]ethynyl]pyridine is sourced from PubChem (CID 102104643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).