2-[({3-[bis(3-{[(2-hydroxyphenyl)(phenyl)methylidene]amino}propyl)amino]propyl}imino)(phenyl)methyl]phenol

• ChemBase ID: 157500
• Molecular Formular: C48H48N4O3
• Molecular Mass: 728.91972
• Monoisotopic Mass: 728.37264142
• SMILES: c1ccc(cc1)/C(=N/CCCN(CCC/N=C(/c1c(cccc1)O)\c1ccccc1)CCC/N=C(/c1c(cccc1)O)\c1ccccc1)/c1c(cccc1)O
• Canonical SMILES: Oc1ccccc1/C(=N/CCCN(CCC/N=C(\c1ccccc1O)/c1ccccc1)CCC/N=C(/c1ccccc1O)\c1ccccc1)/c1ccccc1
• InChI: InChI=1S/C48H48N4O3/c53-43-28-13-10-25-40(43)46(37-19-4-1-5-20-37)49-31-16-34-52(35-17-32-50-47(38-21-6-2-7-22-38)41-26-11-14-29-44(41)54)36-18-33-51-48(39-23-8-3-9-24-39)42-27-12-15-30-45(42)55/h1-15,19-30,53-55H,16-18,31-36H2
• InChIKey: TXWXBHOXYWGUMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({3-[bis(3-{[(2-hydroxyphenyl)(phenyl)methylidene]amino}propyl)amino]propyl}imino)(phenyl)methyl]phenol
• IUPAC Traditional name: 2-[({3-[bis(3-{[(2-hydroxyphenyl)(phenyl)methylidene]amino}propyl)amino]propyl}imino)(phenyl)methyl]phenol
• Synonyms: Tris{3-{[(2-hydroxyphenyl)phenylmethylene]amino}propyl}amine; Tin(II) ionophore III; 三{3-{[(2-羟基苯基)苯基亚甲基]氨基}丙基}胺; 锡(II) 离子载体 III

Database IDs

• CAS Number: 1173985-63-1
• MDL Number: MFCD16652581
• PubChem SID: 162251637
• PubChem CID: 71312528

CALCULATED PROPERTIES

• Acid pKa: 8.27337
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 6.215346
• LogD (pH = 7.4): 7.7388825
• Log P: 8.171593
• Molar Refractivity: 225.3819 cm^3
• Polarizability: 85.95401 Å^3
• Polar Surface Area: 101.01 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36-43-50/53
• Safety Statements: 26-36/37-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H319-H410
• GHS Precautionary statements: P273-P305 + P351 + P338-P501

Product Information

• Grade: Selectophore™
• Quality: function tested
• Empirical Formula (Hill Notation): C48H48N4O3

DETAILS

Sigma Aldrich - 41223

General description
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Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH