4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline

C26H18Cl6N2O2S — CID 87483345

IUPAC4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline
SMILESNc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(C(Cl)(Cl)Cl)c4)cc3)cc2)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C26H18Cl6N2O2S/c27-25(28,29)21-13-17(5-11-23(21)33)35-15-1-7-19(8-2-15)37-20-9-3-16(4-10-20)36-18-6-12-24(34)22(14-18)26(30,31)32/h1-14H,33-34H2
InChIKeyGLBOOVVBSMBXGO-UHFFFAOYSA-N
MW635.23 g/mol
LogP10.24
Rot. Bonds6

About 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline

4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline (PubChem CID 87483345) has the molecular formula C26H18Cl6N2O2S and a molecular weight of 635.23 g/mol. Its IUPAC name is 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline.

Molecular Properties

Compound Name4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline
PubChem CID87483345
Molecular FormulaC26H18Cl6N2O2S
Molecular Weight635.23 g/mol
Exact Mass631.92
IUPAC Name4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline
SMILESNc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(C(Cl)(Cl)Cl)c4)cc3)cc2)cc1C(Cl)(Cl)Cl
InChIInChI=1S/C26H18Cl6N2O2S/c27-25(28,29)21-13-17(5-11-23(21)33)35-15-1-7-19(8-2-15)37-20-9-3-16(4-10-20)36-18-6-12-24(34)22(14-18)26(30,31)32/h1-14H,33-34H2
InChIKeyGLBOOVVBSMBXGO-UHFFFAOYSA-N
XLogP10.24
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.23
LogP ≤ 510.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfonylphenoxy]-2-(trichloromethyl)aniline
CID 87439033
4-[4-[4-(4-amino-3-chlorophenoxy)phenyl]sulfanylphenoxy]-2-chloroaniline
CID 139713062
4-(4-methylsulfanylphenoxy)-2-(trifluoromethyl)aniline
CID 63647439
4-[4-[4-(4-amino-3-ethylphenoxy)phenyl]sulfanylphenoxy]-2-ethylaniline
CID 139713087
methane;bis(1-methyl-4-(4-methylphenoxy)benzene);bis(1-methyl-4-(4-methylphenyl)sulfanylbenzene)
CID 157430055
1-chloro-4-[4-(4-phenoxyphenyl)sulfanylphenoxy]benzene
CID 139804486
4-[4-[4-(4-carboxyphenoxy)phenyl]sulfanylphenoxy]benzoic acid
CID 14177975
4-(4-methoxyphenyl)sulfanyl-2-methylaniline
CID 43436441
4-(3-methoxyphenoxy)-2-(trifluoromethyl)aniline
CID 26189930
4-(3-bromo-4-fluorophenoxy)-2-(trifluoromethyl)aniline
CID 83232506
2-[1-[4-[4-[4-[4-[1-(2-amino-4-methylphenyl)ethyl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]ethyl]-5-methylaniline
CID 139795140
4-[4-[2-[4-[4-amino-3-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)aniline
CID 19910088

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline?
The IUPAC name of 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline (CID 87483345) is 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline.
What is the SMILES notation for 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline?
The canonical SMILES for 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline is Nc1ccc(Oc2ccc(Sc3ccc(Oc4ccc(N)c(C(Cl)(Cl)Cl)c4)cc3)cc2)cc1C(Cl)(Cl)Cl.
What is the InChIKey of 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline?
The InChIKey is GLBOOVVBSMBXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18Cl6N2O2S/c27-25(28,29)21-13-17(5-11-23(21)33)35-15-1-7-19(8-2-15)37-20-9-3-16(4-10-20)36-18-6-12-24(34)22(14-18)26(30,31)32/h1-14H,33-34H2.
What are the key properties of 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline?
4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline has a molecular weight of 635.23 g/mol, XLogP of 10.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-amino-3-(trichloromethyl)phenoxy]phenyl]sulfanylphenoxy]-2-(trichloromethyl)aniline is sourced from PubChem (CID 87483345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).