2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol

C56H42O4S — CID 167506448

IUPAC2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol
SMILESOCCOc1c(-c2cccc3ccccc23)cc(Sc2cc(-c3cccc4ccccc34)c(OCCO)c(-c3cccc4ccccc34)c2)cc1-c1cccc2ccccc12
InChIInChI=1S/C56H42O4S/c57-29-31-59-55-51(47-25-9-17-37-13-1-5-21-43(37)47)33-41(34-52(55)48-26-10-18-38-14-2-6-22-44(38)48)61-42-35-53(49-27-11-19-39-15-3-7-23-45(39)49)56(60-32-30-58)54(36-42)50-28-12-20-40-16-4-8-24-46(40)50/h1-28,33-36,57-58H,29-32H2
InChIKeyFSDCAPGNXREHLB-UHFFFAOYSA-N
MW811.01 g/mol
LogP13.86
Rot. Bonds12

About 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol

2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol (PubChem CID 167506448) has the molecular formula C56H42O4S and a molecular weight of 811.01 g/mol. Its IUPAC name is 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol.

Molecular Properties

Compound Name2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol
PubChem CID167506448
Molecular FormulaC56H42O4S
Molecular Weight811.01 g/mol
Exact Mass810.28
IUPAC Name2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol
SMILESOCCOc1c(-c2cccc3ccccc23)cc(Sc2cc(-c3cccc4ccccc34)c(OCCO)c(-c3cccc4ccccc34)c2)cc1-c1cccc2ccccc12
InChIInChI=1S/C56H42O4S/c57-29-31-59-55-51(47-25-9-17-37-13-1-5-21-43(37)47)33-41(34-52(55)48-26-10-18-38-14-2-6-22-44(38)48)61-42-35-53(49-27-11-19-39-15-3-7-23-45(39)49)56(60-32-30-58)54(36-42)50-28-12-20-40-16-4-8-24-46(40)50/h1-28,33-36,57-58H,29-32H2
InChIKeyFSDCAPGNXREHLB-UHFFFAOYSA-N
XLogP13.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500811.01
LogP ≤ 513.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol with MolForge

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Related Compounds

2-[4-[9-[4-(2-hydroxyethoxy)-3,5-bis(4-naphthalen-1-ylphenyl)phenyl]fluoren-9-yl]-2,6-bis(4-naphthalen-1-ylphenyl)phenoxy]ethanol
CID 172515739
3-[4-(3-hydroxypropoxy)-2,5-dinaphthalen-1-ylphenoxy]propan-1-ol
CID 169075773
2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-dinaphthalen-1-ylfluoren-9-yl]naphthalen-1-yl]oxyethanol
CID 142536432
CID 175282704
CID 175282704
bis(1-naphthalen-1-ylnaphthalene);phosphane
CID 175426418
tetrakis(1-naphthalen-1-ylnaphthalene);tetrahydrochloride
CID 173126408
1-naphthalen-1-yl-4-(5-naphthalen-1-ylnaphthalen-1-yl)naphthalene
CID 59169251
1-naphthalen-1-ylnaphthalene;tetrahydrochloride
CID 68981096
9-naphthalen-1-ylphenanthrene
CID 20606742
2-[6-[9-[6-(2-hydroxyethoxy)naphthalen-2-yl]-4,5-dinaphthalen-1-ylfluoren-9-yl]naphthalen-2-yl]oxyethanol
CID 142536387
2-[4-[9-[4-(2-hydroxyethoxy)phenyl]-2-naphthalen-1-ylfluoren-9-yl]phenoxy]ethanol
CID 170283807
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol?
The IUPAC name of 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol (CID 167506448) is 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol.
What is the SMILES notation for 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol?
The canonical SMILES for 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol is OCCOc1c(-c2cccc3ccccc23)cc(Sc2cc(-c3cccc4ccccc34)c(OCCO)c(-c3cccc4ccccc34)c2)cc1-c1cccc2ccccc12.
What is the InChIKey of 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol?
The InChIKey is FSDCAPGNXREHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H42O4S/c57-29-31-59-55-51(47-25-9-17-37-13-1-5-21-43(37)47)33-41(34-52(55)48-26-10-18-38-14-2-6-22-44(38)48)61-42-35-53(49-27-11-19-39-15-3-7-23-45(39)49)56(60-32-30-58)54(36-42)50-28-12-20-40-16-4-8-24-46(40)50/h1-28,33-36,57-58H,29-32H2.
What are the key properties of 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol?
2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol has a molecular weight of 811.01 g/mol, XLogP of 13.86, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-hydroxyethoxy)-3,5-dinaphthalen-1-ylphenyl]sulfanyl-2,6-dinaphthalen-1-ylphenoxy]ethanol is sourced from PubChem (CID 167506448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).