4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline

C46H55NO9 — CID 102024816

IUPAC4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCC#Cc1ccc2ccc3c(C#Cc4ccc(N(C)C)cc4)ccc4ccc1c2c43
InChIInChI=1S/C46H55NO9/c1-47(2)42-16-7-37(8-17-42)6-9-39-11-13-41-14-18-43-38(10-12-40-15-19-44(39)46(41)45(40)43)5-4-20-49-23-24-51-27-28-53-31-32-55-35-36-56-34-33-54-30-29-52-26-25-50-22-21-48-3/h7-8,10-19H,20-36H2,1-3H3
InChIKeyDADFEDYYJGBWCC-UHFFFAOYSA-N
MW765.94 g/mol
LogP6.18
Rot. Bonds26

About 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline

4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 102024816) has the molecular formula C46H55NO9 and a molecular weight of 765.94 g/mol. Its IUPAC name is 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline
PubChem CID102024816
Molecular FormulaC46H55NO9
Molecular Weight765.94 g/mol
Exact Mass765.39
IUPAC Name4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline
SMILESCOCCOCCOCCOCCOCCOCCOCCOCCOCC#Cc1ccc2ccc3c(C#Cc4ccc(N(C)C)cc4)ccc4ccc1c2c43
InChIInChI=1S/C46H55NO9/c1-47(2)42-16-7-37(8-17-42)6-9-39-11-13-41-14-18-43-38(10-12-40-15-19-44(39)46(41)45(40)43)5-4-20-49-23-24-51-27-28-53-31-32-55-35-36-56-34-33-54-30-29-52-26-25-50-22-21-48-3/h7-8,10-19H,20-36H2,1-3H3
InChIKeyDADFEDYYJGBWCC-UHFFFAOYSA-N
XLogP6.18
TPSA86.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds26
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.94
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline with MolForge

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Related Compounds

4-[2-[4-[2-[4-(dimethylamino)phenyl]ethynyl]naphthalen-1-yl]ethynyl]-N,N-dimethylaniline
CID 131997733
1,3-dimethyl-1,3-bis[4-(2-pyren-1-ylethynyl)phenyl]urea
CID 102034544
1,8-bis[2-(4-propylphenyl)ethynyl]pyrene
CID 71535453
4-[2-[4-[bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]amino]phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 102029187
[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
CID 102136776
4-[2-[6-(2-pyridin-4-ylethynyl)pyren-1-yl]ethynyl]pyridine
CID 132518706
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]-4-[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxymethyl]phenyl]ethynyl]benzene
CID 102087372
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
methyl 4-[3-[4-(dimethylamino)phenyl]prop-2-ynylcarbamoyl]benzoate
CID 90551779
1-N,1-N,8-N,8-N-tetramethyl-2,7-bis[2-(4-methylphenyl)ethynyl]naphthalene-1,8-diamine
CID 102225342
1-N-[3-(2-methoxyethoxy)propyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 103409400
N-[2-(2-butoxyethoxy)ethyl]-5-[2-[4-(dimethylamino)phenyl]ethynyl]-N-methylpyridin-2-amine
CID 91588819

Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline (CID 102024816) is 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline is COCCOCCOCCOCCOCCOCCOCCOCCOCC#Cc1ccc2ccc3c(C#Cc4ccc(N(C)C)cc4)ccc4ccc1c2c43.
What is the InChIKey of 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is DADFEDYYJGBWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H55NO9/c1-47(2)42-16-7-37(8-17-42)6-9-39-11-13-41-14-18-43-38(10-12-40-15-19-44(39)46(41)45(40)43)5-4-20-49-23-24-51-27-28-53-31-32-55-35-36-56-34-33-54-30-29-52-26-25-50-22-21-48-3/h7-8,10-19H,20-36H2,1-3H3.
What are the key properties of 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline?
4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 765.94 g/mol, XLogP of 6.18, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[3-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]prop-1-ynyl]pyren-1-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 102024816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).