1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene

C54H60F2O6S — CID 87731080

IUPAC1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene
SMILESFCCOCCOCCOCCc1ccc(C(SC(c2ccccc2)(c2ccccc2)c2ccc(CCOCCOCCOCCF)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H60F2O6S/c55-31-35-59-39-43-61-41-37-57-33-29-45-21-25-51(26-22-45)53(47-13-5-1-6-14-47,48-15-7-2-8-16-48)63-54(49-17-9-3-10-18-49,50-19-11-4-12-20-50)52-27-23-46(24-28-52)30-34-58-38-42-62-44-40-60-36-32-56/h1-28H,29-44H2
InChIKeyYBRNJBFBHWTWDZ-UHFFFAOYSA-N
MW875.13 g/mol
LogP10.83
Rot. Bonds30

About 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene

1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene (PubChem CID 87731080) has the molecular formula C54H60F2O6S and a molecular weight of 875.13 g/mol. Its IUPAC name is 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene.

Molecular Properties

Compound Name1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene
PubChem CID87731080
Molecular FormulaC54H60F2O6S
Molecular Weight875.13 g/mol
Exact Mass874.41
IUPAC Name1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene
SMILESFCCOCCOCCOCCc1ccc(C(SC(c2ccccc2)(c2ccccc2)c2ccc(CCOCCOCCOCCF)cc2)(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C54H60F2O6S/c55-31-35-59-39-43-61-41-37-57-33-29-45-21-25-51(26-22-45)53(47-13-5-1-6-14-47,48-15-7-2-8-16-48)63-54(49-17-9-3-10-18-49,50-19-11-4-12-20-50)52-27-23-46(24-28-52)30-34-58-38-42-62-44-40-60-36-32-56/h1-28H,29-44H2
InChIKeyYBRNJBFBHWTWDZ-UHFFFAOYSA-N
XLogP10.83
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.13
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene?
The IUPAC name of 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene (CID 87731080) is 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene.
What is the SMILES notation for 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene?
The canonical SMILES for 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene is FCCOCCOCCOCCc1ccc(C(SC(c2ccccc2)(c2ccccc2)c2ccc(CCOCCOCCOCCF)cc2)(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene?
The InChIKey is YBRNJBFBHWTWDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60F2O6S/c55-31-35-59-39-43-61-41-37-57-33-29-45-21-25-51(26-22-45)53(47-13-5-1-6-14-47,48-15-7-2-8-16-48)63-54(49-17-9-3-10-18-49,50-19-11-4-12-20-50)52-27-23-46(24-28-52)30-34-58-38-42-62-44-40-60-36-32-56/h1-28H,29-44H2.
What are the key properties of 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene?
1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene has a molecular weight of 875.13 g/mol, XLogP of 10.83, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]-4-[[[4-[2-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]ethyl]phenyl]-diphenylmethyl]sulfanyl-diphenylmethyl]benzene is sourced from PubChem (CID 87731080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).