1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine

C28H17F3N6O2S — CID 154663393

IUPAC1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)c3ccccc23)s1
InChIInChI=1S/C28H17F3N6O2S/c29-28(30,31)18-5-7-19(8-6-18)33-34-20-9-11-21(12-10-20)35-36-26-15-14-25(23-3-1-2-4-24(23)26)32-17-22-13-16-27(40-22)37(38)39/h1-17H/b32-17+,34-33+,36-35+
InChIKeyULFNGLHYDQYNTD-WGECEKMASA-N
MW558.55 g/mol
LogP10.41
Rot. Bonds7

About 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine

1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine (PubChem CID 154663393) has the molecular formula C28H17F3N6O2S and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine.

Molecular Properties

Compound Name1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine
PubChem CID154663393
Molecular FormulaC28H17F3N6O2S
Molecular Weight558.55 g/mol
Exact Mass558.11
IUPAC Name1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine
SMILESO=[N+]([O-])c1ccc(/C=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)c3ccccc23)s1
InChIInChI=1S/C28H17F3N6O2S/c29-28(30,31)18-5-7-19(8-6-18)33-34-20-9-11-21(12-10-20)35-36-26-15-14-25(23-3-1-2-4-24(23)26)32-17-22-13-16-27(40-22)37(38)39/h1-17H/b32-17+,34-33+,36-35+
InChIKeyULFNGLHYDQYNTD-WGECEKMASA-N
XLogP10.41
TPSA104.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine?
The IUPAC name of 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine (CID 154663393) is 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine.
What is the SMILES notation for 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine?
The canonical SMILES for 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine is O=[N+]([O-])c1ccc(/C=N/c2ccc(/N=N/c3ccc(/N=N/c4ccc(C(F)(F)F)cc4)cc3)c3ccccc23)s1.
What is the InChIKey of 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine?
The InChIKey is ULFNGLHYDQYNTD-WGECEKMASA-N. The full InChI is InChI=1S/C28H17F3N6O2S/c29-28(30,31)18-5-7-19(8-6-18)33-34-20-9-11-21(12-10-20)35-36-26-15-14-25(23-3-1-2-4-24(23)26)32-17-22-13-16-27(40-22)37(38)39/h1-17H/b32-17+,34-33+,36-35+.
What are the key properties of 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine?
1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine has a molecular weight of 558.55 g/mol, XLogP of 10.41, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitrothiophen-2-yl)-N-[4-[[4-[[4-(trifluoromethyl)phenyl]diazenyl]phenyl]diazenyl]naphthalen-1-yl]methanimine is sourced from PubChem (CID 154663393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).