4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol

C46H34F2N6O2S2 — CID 136870008

IUPAC4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol
SMILESOc1ccc(/N=N/c2ccc(F)cc2)cc1/C=N/c1ccccc1SCc1ccccc1CSc1ccccc1/N=C/c1cc(/N=N/c2ccc(F)cc2)ccc1O
InChIInChI=1S/C46H34F2N6O2S2/c47-35-13-17-37(18-14-35)51-53-39-21-23-43(55)33(25-39)27-49-41-9-3-5-11-45(41)57-29-31-7-1-2-8-32(31)30-58-46-12-6-4-10-42(46)50-28-34-26-40(22-24-44(34)56)54-52-38-19-15-36(48)16-20-38/h1-28,55-56H,29-30H2/b49-27+,50-28+,53-51+,54-52+
InChIKeyFWRJRKQNAQYPGW-FYGYKHMFSA-N
MW804.95 g/mol
LogP14.29
Rot. Bonds14

About 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol

4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol (PubChem CID 136870008) has the molecular formula C46H34F2N6O2S2 and a molecular weight of 804.95 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol
PubChem CID136870008
Molecular FormulaC46H34F2N6O2S2
Molecular Weight804.95 g/mol
Exact Mass804.22
IUPAC Name4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol
SMILESOc1ccc(/N=N/c2ccc(F)cc2)cc1/C=N/c1ccccc1SCc1ccccc1CSc1ccccc1/N=C/c1cc(/N=N/c2ccc(F)cc2)ccc1O
InChIInChI=1S/C46H34F2N6O2S2/c47-35-13-17-37(18-14-35)51-53-39-21-23-43(55)33(25-39)27-49-41-9-3-5-11-45(41)57-29-31-7-1-2-8-32(31)30-58-46-12-6-4-10-42(46)50-28-34-26-40(22-24-44(34)56)54-52-38-19-15-36(48)16-20-38/h1-28,55-56H,29-30H2/b49-27+,50-28+,53-51+,54-52+
InChIKeyFWRJRKQNAQYPGW-FYGYKHMFSA-N
XLogP14.29
TPSA114.62 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.95
LogP ≤ 514.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol?
The IUPAC name of 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol (CID 136870008) is 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol.
What is the SMILES notation for 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol?
The canonical SMILES for 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol is Oc1ccc(/N=N/c2ccc(F)cc2)cc1/C=N/c1ccccc1SCc1ccccc1CSc1ccccc1/N=C/c1cc(/N=N/c2ccc(F)cc2)ccc1O.
What is the InChIKey of 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol?
The InChIKey is FWRJRKQNAQYPGW-FYGYKHMFSA-N. The full InChI is InChI=1S/C46H34F2N6O2S2/c47-35-13-17-37(18-14-35)51-53-39-21-23-43(55)33(25-39)27-49-41-9-3-5-11-45(41)57-29-31-7-1-2-8-32(31)30-58-46-12-6-4-10-42(46)50-28-34-26-40(22-24-44(34)56)54-52-38-19-15-36(48)16-20-38/h1-28,55-56H,29-30H2/b49-27+,50-28+,53-51+,54-52+.
What are the key properties of 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol?
4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol has a molecular weight of 804.95 g/mol, XLogP of 14.29, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)diazenyl]-2-[[2-[[2-[[2-[[5-[(4-fluorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]phenyl]sulfanylmethyl]phenyl]methylsulfanyl]phenyl]iminomethyl]phenol is sourced from PubChem (CID 136870008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).