tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride

C72H108Cl3N3O3S3 — CID 175288400

IUPACtris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride
SMILESCCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Cl.Cl.Cl
InChIInChI=1S/3C24H35NOS.3ClH/c3*1-8-13-27-21-12-10-9-11-20(21)25-16-17-14-18(23(2,3)4)15-19(22(17)26)24(5,6)7;;;/h3*9-12,14-15,25-26H,8,13,16H2,1-7H3;3*1H
InChIKeyPPOAGEMYYAUJGM-UHFFFAOYSA-N
MW1266.23 g/mol
LogP22.57
Rot. Bonds18

About tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride

tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride (PubChem CID 175288400) has the molecular formula C72H108Cl3N3O3S3 and a molecular weight of 1266.23 g/mol. Its IUPAC name is tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride.

Molecular Properties

Compound Nametris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride
PubChem CID175288400
Molecular FormulaC72H108Cl3N3O3S3
Molecular Weight1266.23 g/mol
Exact Mass1263.66
IUPAC Nametris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride
SMILESCCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Cl.Cl.Cl
InChIInChI=1S/3C24H35NOS.3ClH/c3*1-8-13-27-21-12-10-9-11-20(21)25-16-17-14-18(23(2,3)4)15-19(22(17)26)24(5,6)7;;;/h3*9-12,14-15,25-26H,8,13,16H2,1-7H3;3*1H
InChIKeyPPOAGEMYYAUJGM-UHFFFAOYSA-N
XLogP22.57
TPSA96.78 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001266.23
LogP ≤ 522.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol;titanium(3+);trichloride
CID 174966466
2,4-ditert-butyl-6-[(2-hydroxy-5-methylanilino)methyl]phenol
CID 101388446
2-[(benzylamino)methyl]-4,6-ditert-butylphenol
CID 135018997
2,4-ditert-butyl-6-[2-[2-(3,5-ditert-butyl-2-hydroxyanilino)phenyl]sulfanylanilino]phenol
CID 102359329
2,4-ditert-butyl-6-(2-ethylanilino)phenol
CID 86036245
4-tert-butyl-2-[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylsulfanyl]ethylsulfanylmethyl]-6-phenylphenol;4-tert-butyl-2-[[2-[(5-tert-butyl-2-hydroxy-3-phenylphenyl)methylsulfanyl]phenyl]sulfanylmethyl]-6-phenylphenol;2,4-ditert-butyl-6-[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylsulfanyl]ethylsulfanylmethyl]phenol;2,4-ditert-butyl-6-[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylsulfanyl]phenyl]sulfanylmethyl]phenol;2,4-ditert-butyl-6-[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methylsulfanyl]propylsulfanylmethyl]phenol
CID 159527588
2-[[[(3Z,5E)-5-anilinohepta-1,3,5-trien-2-yl]amino]methyl]-4,6-ditert-butylphenol
CID 87435933
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylethylsulfanyl]phenol;dichlorotitanium
CID 11192864
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
2,6-bis[(benzylamino)methyl]-4-tert-butylphenol;dihydrochloride
CID 131884560
2,4-ditert-butyl-6-[[[2-[(3,5-ditert-butyl-2-hydroxyphenyl)methylamino]cyclohexyl]amino]methyl]phenol;trichlorocobalt
CID 175919926
3-[2-(3,5-ditert-butyl-2-hydroxyphenyl)-1-phenylethoxy]-3-oxopropanoic acid
CID 150290528

Frequently Asked Questions

What is the IUPAC name of tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride?
The IUPAC name of tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride (CID 175288400) is tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride.
What is the SMILES notation for tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride?
The canonical SMILES for tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride is CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.CCCSc1ccccc1NCc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.Cl.Cl.Cl.
What is the InChIKey of tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride?
The InChIKey is PPOAGEMYYAUJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H35NOS.3ClH/c3*1-8-13-27-21-12-10-9-11-20(21)25-16-17-14-18(23(2,3)4)15-19(22(17)26)24(5,6)7;;;/h3*9-12,14-15,25-26H,8,13,16H2,1-7H3;3*1H.
What are the key properties of tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride?
tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride has a molecular weight of 1266.23 g/mol, XLogP of 22.57, 18 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2,4-ditert-butyl-6-[(2-propylsulfanylanilino)methyl]phenol);trihydrochloride is sourced from PubChem (CID 175288400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).