bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate

C81H58O9 — CID 162475076

IUPACbis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate
SMILESO=C(OCCOc1ccc2cc(C#Cc3ccccc3)ccc2c1-c1c(OCCO)ccc2cc(C#Cc3ccccc3)ccc12)OCCOc1ccc2cc(C#Cc3ccccc3)ccc2c1-c1c(OCCO)ccc2cc(C#Cc3ccccc3)ccc12
InChIInChI=1S/C81H58O9/c82-45-47-85-73-41-33-65-53-61(25-21-57-13-5-1-6-14-57)29-37-69(65)77(73)79-71-39-31-63(27-23-59-17-9-3-10-18-59)55-67(71)35-43-75(79)87-49-51-89-81(84)90-52-50-88-76-44-36-68-56-64(28-24-60-19-11-4-12-20-60)32-40-72(68)80(76)78-70-38-30-62(26-22-58-15-7-2-8-16-58)54-66(70)34-42-74(78)86-48-46-83/h1-20,29-44,53-56,82-83H,45-52H2
InChIKeyRLCKKWRZYMIILZ-UHFFFAOYSA-N
MW1175.35 g/mol
LogP15.59
Rot. Bonds16

About bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate

bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate (PubChem CID 162475076) has the molecular formula C81H58O9 and a molecular weight of 1175.35 g/mol. Its IUPAC name is bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate.

Molecular Properties

Compound Namebis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate
PubChem CID162475076
Molecular FormulaC81H58O9
Molecular Weight1175.35 g/mol
Exact Mass1174.41
IUPAC Namebis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate
SMILESO=C(OCCOc1ccc2cc(C#Cc3ccccc3)ccc2c1-c1c(OCCO)ccc2cc(C#Cc3ccccc3)ccc12)OCCOc1ccc2cc(C#Cc3ccccc3)ccc2c1-c1c(OCCO)ccc2cc(C#Cc3ccccc3)ccc12
InChIInChI=1S/C81H58O9/c82-45-47-85-73-41-33-65-53-61(25-21-57-13-5-1-6-14-57)29-37-69(65)77(73)79-71-39-31-63(27-23-59-17-9-3-10-18-59)55-67(71)35-43-75(79)87-49-51-89-81(84)90-52-50-88-76-44-36-68-56-64(28-24-60-19-11-4-12-20-60)32-40-72(68)80(76)78-70-38-30-62(26-22-58-15-7-2-8-16-58)54-66(70)34-42-74(78)86-48-46-83/h1-20,29-44,53-56,82-83H,45-52H2
InChIKeyRLCKKWRZYMIILZ-UHFFFAOYSA-N
XLogP15.59
TPSA112.91 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001175.35
LogP ≤ 515.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate with MolForge

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

Launch Full Analysis

Related Compounds

2-[1-[2-(2-hydroxyethoxy)-6-naphthalen-2-ylnaphthalen-1-yl]-6-naphthalen-2-ylnaphthalen-2-yl]oxyethanol;2-[1-[2-(2-hydroxyethoxy)-6-phenylnaphthalen-1-yl]-6-phenylnaphthalen-2-yl]oxyethanol
CID 163740877
2-[1-[2-(2-methoxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 144623852
2-[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxyethanol;bis(2-methylprop-2-enoic acid)
CID 86743802
2-[2-[2-[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethoxy]ethoxy]ethanol
CID 12994977
2-[1-[2-[[4-[[1-[2-(2-hydroxyethoxy)naphthalen-1-yl]naphthalen-2-yl]oxymethyl]phenyl]methoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethanol
CID 169258581
3-[5-[6-(3-cyanophenyl)-2-(2-methoxyethoxy)naphthalen-1-yl]-6-(2-methoxyethoxy)naphthalen-2-yl]benzonitrile
CID 164763709
2-[1-[2-(2-methoxyethoxy)-6-naphthalen-1-ylnaphthalen-1-yl]-6-naphthalen-1-ylnaphthalen-2-yl]oxyethyl acetate;2-[1-[2-(2-methoxyethoxy)-6-naphthalen-2-ylnaphthalen-1-yl]-6-naphthalen-2-ylnaphthalen-2-yl]oxyethyl acetate;2-[1-[2-(2-methoxyethoxy)-6-phenylnaphthalen-1-yl]-6-phenylnaphthalen-2-yl]oxyethyl acetate
CID 158566083
bis(2-naphthalen-1-yloxyethyl) carbonate
CID 57035339
2-[1-[2-(2-hydroxyethoxy)-6-(3-isocyanophenyl)naphthalen-1-yl]-6-(3-isocyanophenyl)naphthalen-2-yl]oxyethanol
CID 155635706
2-[1-[2-[2-(2-diazoacetyl)oxyethoxy]naphthalen-1-yl]naphthalen-2-yl]oxyethyl 2-diazoacetate
CID 132528499
2-(2-phenylethynyl)anthracene
CID 143875510
2-[2-[2-(2-hydroxyethoxy)-5-phenylphenyl]sulfanyl-4-phenylphenoxy]ethanol
CID 86027705

Frequently Asked Questions

What is the IUPAC name of bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate?
The IUPAC name of bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate (CID 162475076) is bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate.
What is the SMILES notation for bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate?
The canonical SMILES for bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate is O=C(OCCOc1ccc2cc(C#Cc3ccccc3)ccc2c1-c1c(OCCO)ccc2cc(C#Cc3ccccc3)ccc12)OCCOc1ccc2cc(C#Cc3ccccc3)ccc2c1-c1c(OCCO)ccc2cc(C#Cc3ccccc3)ccc12.
What is the InChIKey of bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate?
The InChIKey is RLCKKWRZYMIILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H58O9/c82-45-47-85-73-41-33-65-53-61(25-21-57-13-5-1-6-14-57)29-37-69(65)77(73)79-71-39-31-63(27-23-59-17-9-3-10-18-59)55-67(71)35-43-75(79)87-49-51-89-81(84)90-52-50-88-76-44-36-68-56-64(28-24-60-19-11-4-12-20-60)32-40-72(68)80(76)78-70-38-30-62(26-22-58-15-7-2-8-16-58)54-66(70)34-42-74(78)86-48-46-83/h1-20,29-44,53-56,82-83H,45-52H2.
What are the key properties of bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate?
bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate has a molecular weight of 1175.35 g/mol, XLogP of 15.59, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-[1-[2-(2-hydroxyethoxy)-6-(2-phenylethynyl)naphthalen-1-yl]-6-(2-phenylethynyl)naphthalen-2-yl]oxyethyl] carbonate is sourced from PubChem (CID 162475076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).