6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

C51H55NO8 — CID 132992534

IUPAC6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESCC1(COCCOCCOCc2ccc3ccc4cccc5ccc2c3c45)COCCOCCN(c2ccc3ccc4cccc5ccc2c3c45)CCOCCOCCO1
InChIInChI=1S/C51H55NO8/c1-51(36-59-31-28-55-26-29-57-34-43-13-12-41-10-8-37-4-2-6-39-14-17-44(43)49(41)47(37)39)35-58-30-27-54-23-21-52(20-22-53-24-25-56-32-33-60-51)46-19-16-42-11-9-38-5-3-7-40-15-18-45(46)50(42)48(38)40/h2-19H,20-36H2,1H3
InChIKeyKEAKMDWLLVVOER-UHFFFAOYSA-N
MW810.00 g/mol
LogP9.39
Rot. Bonds11

About 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane

6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (PubChem CID 132992534) has the molecular formula C51H55NO8 and a molecular weight of 810.00 g/mol. Its IUPAC name is 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.

Molecular Properties

Compound Name6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
PubChem CID132992534
Molecular FormulaC51H55NO8
Molecular Weight810.00 g/mol
Exact Mass809.39
IUPAC Name6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane
SMILESCC1(COCCOCCOCc2ccc3ccc4cccc5ccc2c3c45)COCCOCCN(c2ccc3ccc4cccc5ccc2c3c45)CCOCCOCCO1
InChIInChI=1S/C51H55NO8/c1-51(36-59-31-28-55-26-29-57-34-43-13-12-41-10-8-37-4-2-6-39-14-17-44(43)49(41)47(37)39)35-58-30-27-54-23-21-52(20-22-53-24-25-56-32-33-60-51)46-19-16-42-11-9-38-5-3-7-40-15-18-45(46)50(42)48(38)40/h2-19H,20-36H2,1H3
InChIKeyKEAKMDWLLVVOER-UHFFFAOYSA-N
XLogP9.39
TPSA77.08 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.00
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The IUPAC name of 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane (CID 132992534) is 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane.
What is the SMILES notation for 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The canonical SMILES for 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is CC1(COCCOCCOCc2ccc3ccc4cccc5ccc2c3c45)COCCOCCN(c2ccc3ccc4cccc5ccc2c3c45)CCOCCOCCO1.
What is the InChIKey of 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
The InChIKey is KEAKMDWLLVVOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H55NO8/c1-51(36-59-31-28-55-26-29-57-34-43-13-12-41-10-8-37-4-2-6-39-14-17-44(43)49(41)47(37)39)35-58-30-27-54-23-21-52(20-22-53-24-25-56-32-33-60-51)46-19-16-42-11-9-38-5-3-7-40-15-18-45(46)50(42)48(38)40/h2-19H,20-36H2,1H3.
What are the key properties of 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane?
6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane has a molecular weight of 810.00 g/mol, XLogP of 9.39, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-16-pyren-1-yl-6-[2-[2-(pyren-1-ylmethoxy)ethoxy]ethoxymethyl]-1,4,7,10,13-pentaoxa-16-azacyclooctadecane is sourced from PubChem (CID 132992534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).