1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine

C46H44N2O2S — CID 139712892

IUPAC1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine
SMILESCCC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H44N2O2S/c1-2-45(39-27-25-38(26-28-39)37-15-7-3-8-16-37)47-50-32-31-49-43-29-23-36(24-30-43)33-44-34-48(35-51-44)46(40-17-9-4-10-18-40,41-19-11-5-12-20-41)42-21-13-6-14-22-42/h3-30,44H,2,31-35H2,1H3
InChIKeyAKFDKJDCSCXIDQ-UHFFFAOYSA-N
MW688.94 g/mol
LogP10.47
Rot. Bonds14

About 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine

1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine (PubChem CID 139712892) has the molecular formula C46H44N2O2S and a molecular weight of 688.94 g/mol. Its IUPAC name is 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine.

Molecular Properties

Compound Name1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine
PubChem CID139712892
Molecular FormulaC46H44N2O2S
Molecular Weight688.94 g/mol
Exact Mass688.31
IUPAC Name1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine
SMILESCCC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C46H44N2O2S/c1-2-45(39-27-25-38(26-28-39)37-15-7-3-8-16-37)47-50-32-31-49-43-29-23-36(24-30-43)33-44-34-48(35-51-44)46(40-17-9-4-10-18-40,41-19-11-5-12-20-41)42-21-13-6-14-22-42/h3-30,44H,2,31-35H2,1H3
InChIKeyAKFDKJDCSCXIDQ-UHFFFAOYSA-N
XLogP10.47
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]ethanimine
CID 139712919
1-quinolin-2-yl-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]methanimine
CID 139712934
5-[[4-[2-(1H-indol-3-yl)ethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine
CID 139672157
(E)-1-(4-ethylphenyl)-N-(2-phenoxyethoxy)propan-1-imine
CID 173205764
1-[4-(4-chlorophenyl)phenyl]-N-(2-phenoxyethoxy)propan-1-imine
CID 173205726
2-methyl-2-[3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]propanoic acid
CID 87832987
N-[2-(2-methylphenoxy)ethoxy]-1-(4-phenylphenyl)propan-1-imine
CID 173205673
2-[2-fluoro-5-[2-[1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 173169552
5-[[4-[2-[1-(3-phenylphenyl)ethylideneamino]oxyethoxy]phenyl]methyl]-3-trityl-1,3-thiazolidine-2,4-dione
CID 86751802
(E)-1-[4-(4-methylpiperazin-1-yl)phenyl]-N-(2-phenoxyethoxy)propan-1-imine
CID 141100573
2-[4-chloro-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834226
2-[4-methoxy-3-[2-[(E)-1-(4-phenylphenyl)propylideneamino]oxyethoxy]phenyl]acetic acid
CID 87834532

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine?
The IUPAC name of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine (CID 139712892) is 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine.
What is the SMILES notation for 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine?
The canonical SMILES for 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine is CCC(=NOCCOc1ccc(CC2CN(C(c3ccccc3)(c3ccccc3)c3ccccc3)CS2)cc1)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine?
The InChIKey is AKFDKJDCSCXIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2O2S/c1-2-45(39-27-25-38(26-28-39)37-15-7-3-8-16-37)47-50-32-31-49-43-29-23-36(24-30-43)33-44-34-48(35-51-44)46(40-17-9-4-10-18-40,41-19-11-5-12-20-41)42-21-13-6-14-22-42/h3-30,44H,2,31-35H2,1H3.
What are the key properties of 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine?
1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine has a molecular weight of 688.94 g/mol, XLogP of 10.47, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylphenyl)-N-[2-[4-[(3-trityl-1,3-thiazolidin-5-yl)methyl]phenoxy]ethoxy]propan-1-imine is sourced from PubChem (CID 139712892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).