4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline

C26H27F4N5S — CID 100925771

IUPAC4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
SMILESCCCCSc1c(F)c(F)c(/N=N/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)c(F)c1F
InChIInChI=1S/C26H27F4N5S/c1-4-7-16-36-26-23(29)21(27)25(22(28)24(26)30)34-33-18-10-8-17(9-11-18)31-32-19-12-14-20(15-13-19)35(5-2)6-3/h8-15H,4-7,16H2,1-3H3/b32-31+,34-33+
InChIKeyIJMVXTNKOCCMPK-HSBKYFPUSA-N
MW517.60 g/mol
LogP9.81
Rot. Bonds11

About 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline

4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline (PubChem CID 100925771) has the molecular formula C26H27F4N5S and a molecular weight of 517.60 g/mol. Its IUPAC name is 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
PubChem CID100925771
Molecular FormulaC26H27F4N5S
Molecular Weight517.60 g/mol
Exact Mass517.19
IUPAC Name4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline
SMILESCCCCSc1c(F)c(F)c(/N=N/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)c(F)c1F
InChIInChI=1S/C26H27F4N5S/c1-4-7-16-36-26-23(29)21(27)25(22(28)24(26)30)34-33-18-10-8-17(9-11-18)31-32-19-12-14-20(15-13-19)35(5-2)6-3/h8-15H,4-7,16H2,1-3H3/b32-31+,34-33+
InChIKeyIJMVXTNKOCCMPK-HSBKYFPUSA-N
XLogP9.81
TPSA52.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
The IUPAC name of 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline (CID 100925771) is 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline is CCCCSc1c(F)c(F)c(/N=N/c2ccc(/N=N/c3ccc(N(CC)CC)cc3)cc2)c(F)c1F.
What is the InChIKey of 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
The InChIKey is IJMVXTNKOCCMPK-HSBKYFPUSA-N. The full InChI is InChI=1S/C26H27F4N5S/c1-4-7-16-36-26-23(29)21(27)25(22(28)24(26)30)34-33-18-10-8-17(9-11-18)31-32-19-12-14-20(15-13-19)35(5-2)6-3/h8-15H,4-7,16H2,1-3H3/b32-31+,34-33+.
What are the key properties of 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline?
4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline has a molecular weight of 517.60 g/mol, XLogP of 9.81, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-butylsulfanyl-2,3,5,6-tetrafluorophenyl)diazenyl]phenyl]diazenyl]-N,N-diethylaniline is sourced from PubChem (CID 100925771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).