2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol

C36H36F4N6O2S2 — CID 15507534

IUPAC2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc(SC3=C(Sc4ccc(/N=N/c5ccc(N(CC)CCO)cc5)cc4)C(F)(F)C3(F)F)cc2)cc1
InChIInChI=1S/C36H36F4N6O2S2/c1-3-45(21-23-47)29-13-5-25(6-14-29)41-43-27-9-17-31(18-10-27)49-33-34(36(39,40)35(33,37)38)50-32-19-11-28(12-20-32)44-42-26-7-15-30(16-8-26)46(4-2)22-24-48/h5-20,47-48H,3-4,21-24H2,1-2H3/b43-41+,44-42+
InChIKeyWWJSLEAFMQZYIY-CHQNLTHESA-N
MW724.85 g/mol
LogP10.53
Rot. Bonds16

About 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol

2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol (PubChem CID 15507534) has the molecular formula C36H36F4N6O2S2 and a molecular weight of 724.85 g/mol. Its IUPAC name is 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol.

Molecular Properties

Compound Name2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol
PubChem CID15507534
Molecular FormulaC36H36F4N6O2S2
Molecular Weight724.85 g/mol
Exact Mass724.23
IUPAC Name2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol
SMILESCCN(CCO)c1ccc(/N=N/c2ccc(SC3=C(Sc4ccc(/N=N/c5ccc(N(CC)CCO)cc5)cc4)C(F)(F)C3(F)F)cc2)cc1
InChIInChI=1S/C36H36F4N6O2S2/c1-3-45(21-23-47)29-13-5-25(6-14-29)41-43-27-9-17-31(18-10-27)49-33-34(36(39,40)35(33,37)38)50-32-19-11-28(12-20-32)44-42-26-7-15-30(16-8-26)46(4-2)22-24-48/h5-20,47-48H,3-4,21-24H2,1-2H3/b43-41+,44-42+
InChIKeyWWJSLEAFMQZYIY-CHQNLTHESA-N
XLogP10.53
TPSA96.38 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.85
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol?
The IUPAC name of 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol (CID 15507534) is 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol.
What is the SMILES notation for 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol?
The canonical SMILES for 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol is CCN(CCO)c1ccc(/N=N/c2ccc(SC3=C(Sc4ccc(/N=N/c5ccc(N(CC)CCO)cc5)cc4)C(F)(F)C3(F)F)cc2)cc1.
What is the InChIKey of 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol?
The InChIKey is WWJSLEAFMQZYIY-CHQNLTHESA-N. The full InChI is InChI=1S/C36H36F4N6O2S2/c1-3-45(21-23-47)29-13-5-25(6-14-29)41-43-27-9-17-31(18-10-27)49-33-34(36(39,40)35(33,37)38)50-32-19-11-28(12-20-32)44-42-26-7-15-30(16-8-26)46(4-2)22-24-48/h5-20,47-48H,3-4,21-24H2,1-2H3/b43-41+,44-42+.
What are the key properties of 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol?
2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol has a molecular weight of 724.85 g/mol, XLogP of 10.53, 16 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-ethyl-4-[[4-[2-[4-[[4-[ethyl(2-hydroxyethyl)amino]phenyl]diazenyl]phenyl]sulfanyl-3,3,4,4-tetrafluorocyclobuten-1-yl]sulfanylphenyl]diazenyl]anilino]ethanol is sourced from PubChem (CID 15507534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).