2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone

C49H40N4O5S — CID 162088746

IUPAC2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone
SMILESNc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccccc1Oc1ccccc1Sc1ccccc1Oc1ccccc1N
InChIInChI=1S/C25H20N2O3.C24H20N2O2S/c26-19-5-13-23(14-6-19)29-21-9-1-17(2-10-21)25(28)18-3-11-22(12-4-18)30-24-15-7-20(27)8-16-24;25-17-9-1-3-11-19(17)27-21-13-5-7-15-23(21)29-24-16-8-6-14-22(24)28-20-12-4-2-10-18(20)26/h1-16H,26-27H2;1-16H,25-26H2
InChIKeyZDHUZXRRXGYXSG-UHFFFAOYSA-N
MW796.95 g/mol
LogP12.25
Rot. Bonds12

About 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone

2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone (PubChem CID 162088746) has the molecular formula C49H40N4O5S and a molecular weight of 796.95 g/mol. Its IUPAC name is 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone.

Molecular Properties

Compound Name2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone
PubChem CID162088746
Molecular FormulaC49H40N4O5S
Molecular Weight796.95 g/mol
Exact Mass796.27
IUPAC Name2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone
SMILESNc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccccc1Oc1ccccc1Sc1ccccc1Oc1ccccc1N
InChIInChI=1S/C25H20N2O3.C24H20N2O2S/c26-19-5-13-23(14-6-19)29-21-9-1-17(2-10-21)25(28)18-3-11-22(12-4-18)30-24-15-7-20(27)8-16-24;25-17-9-1-3-11-19(17)27-21-13-5-7-15-23(21)29-24-16-8-6-14-22(24)28-20-12-4-2-10-18(20)26/h1-16H,26-27H2;1-16H,25-26H2
InChIKeyZDHUZXRRXGYXSG-UHFFFAOYSA-N
XLogP12.25
TPSA158.07 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.95
LogP ≤ 512.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(4-aminophenoxy)phenoxy]phenyl]-(4-aminophenyl)methanone
CID 58298849
[4-[4-[2-(4-aminophenoxy)benzoyl]phenoxy]phenyl]-[2-(4-aminophenoxy)phenyl]methanone
CID 70183152
2-[2-[4-[2-(2-aminophenoxy)phenoxy]phenoxy]phenoxy]aniline
CID 22338373
4-[4-[4-[2-[2-[4-[4-(4-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338538
[4-[4-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 14669951
bis[4-(2-phenoxyphenoxy)phenyl]methanone
CID 19849453
[4-[2-(4-benzoylphenoxy)phenoxy]phenyl]-phenylmethanone
CID 175364335
(4-aminophenyl)-phenylmethanone
CID 14346
4-[4-[2-[4-(4-aminophenoxy)phenyl]propan-2-yl]phenoxy]aniline;bis(4-aminophenyl)methanone
CID 175338942
ethane;[4-(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 142280871
2-aminophenol;2-(2-aminophenoxy)aniline
CID 174452334
4-[2-(4-aminophenoxy)phenoxy]aniline
CID 15373719

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone?
The IUPAC name of 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone (CID 162088746) is 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone.
What is the SMILES notation for 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone?
The canonical SMILES for 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone is Nc1ccc(Oc2ccc(C(=O)c3ccc(Oc4ccc(N)cc4)cc3)cc2)cc1.Nc1ccccc1Oc1ccccc1Sc1ccccc1Oc1ccccc1N.
What is the InChIKey of 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone?
The InChIKey is ZDHUZXRRXGYXSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3.C24H20N2O2S/c26-19-5-13-23(14-6-19)29-21-9-1-17(2-10-21)25(28)18-3-11-22(12-4-18)30-24-15-7-20(27)8-16-24;25-17-9-1-3-11-19(17)27-21-13-5-7-15-23(21)29-24-16-8-6-14-22(24)28-20-12-4-2-10-18(20)26/h1-16H,26-27H2;1-16H,25-26H2.
What are the key properties of 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone?
2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone has a molecular weight of 796.95 g/mol, XLogP of 12.25, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-aminophenoxy)phenyl]sulfanylphenoxy]aniline;bis[4-(4-aminophenoxy)phenyl]methanone is sourced from PubChem (CID 162088746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).