4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline

C30H24F8N6S2 — CID 101152987

IUPAC4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2c(F)c(F)c(SCCSc3c(F)c(F)c(/N=N/c4ccc(N(C)C)cc4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C30H24F8N6S2/c1-43(2)17-9-5-15(6-10-17)39-41-27-19(31)23(35)29(24(36)20(27)32)45-13-14-46-30-25(37)21(33)28(22(34)26(30)38)42-40-16-7-11-18(12-8-16)44(3)4/h5-12H,13-14H2,1-4H3/b41-39+,42-40+
InChIKeyISYXQXXWIIYPIM-LMXNTIJMSA-N
MW684.68 g/mol
LogP10.65
Rot. Bonds11

About 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline

4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline (PubChem CID 101152987) has the molecular formula C30H24F8N6S2 and a molecular weight of 684.68 g/mol. Its IUPAC name is 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline
PubChem CID101152987
Molecular FormulaC30H24F8N6S2
Molecular Weight684.68 g/mol
Exact Mass684.14
IUPAC Name4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2c(F)c(F)c(SCCSc3c(F)c(F)c(/N=N/c4ccc(N(C)C)cc4)c(F)c3F)c(F)c2F)cc1
InChIInChI=1S/C30H24F8N6S2/c1-43(2)17-9-5-15(6-10-17)39-41-27-19(31)23(35)29(24(36)20(27)32)45-13-14-46-30-25(37)21(33)28(22(34)26(30)38)42-40-16-7-11-18(12-8-16)44(3)4/h5-12H,13-14H2,1-4H3/b41-39+,42-40+
InChIKeyISYXQXXWIIYPIM-LMXNTIJMSA-N
XLogP10.65
TPSA55.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.68
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline (CID 101152987) is 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline is CN(C)c1ccc(/N=N/c2c(F)c(F)c(SCCSc3c(F)c(F)c(/N=N/c4ccc(N(C)C)cc4)c(F)c3F)c(F)c2F)cc1.
What is the InChIKey of 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline?
The InChIKey is ISYXQXXWIIYPIM-LMXNTIJMSA-N. The full InChI is InChI=1S/C30H24F8N6S2/c1-43(2)17-9-5-15(6-10-17)39-41-27-19(31)23(35)29(24(36)20(27)32)45-13-14-46-30-25(37)21(33)28(22(34)26(30)38)42-40-16-7-11-18(12-8-16)44(3)4/h5-12H,13-14H2,1-4H3/b41-39+,42-40+.
What are the key properties of 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline?
4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline has a molecular weight of 684.68 g/mol, XLogP of 10.65, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-[4-[[4-(dimethylamino)phenyl]diazenyl]-2,3,5,6-tetrafluorophenyl]sulfanylethylsulfanyl]-2,3,5,6-tetrafluorophenyl]diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 101152987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).