4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline

C41H31N3O4 — CID 172739847

IUPAC4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(-c4cccnc4-c4ccc(Oc5ccc(Oc6ccc(N)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H31N3O4/c42-30-7-15-34(16-8-30)47-38-23-19-36(20-24-38)45-32-11-3-28(4-12-32)40-2-1-27-44-41(40)29-5-13-33(14-6-29)46-37-21-25-39(26-22-37)48-35-17-9-31(43)10-18-35/h1-27H,42-43H2
InChIKeyIYGIZIFWIXZHJB-UHFFFAOYSA-N
MW629.72 g/mol
LogP10.75
Rot. Bonds10

About 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline

4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline (PubChem CID 172739847) has the molecular formula C41H31N3O4 and a molecular weight of 629.72 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline.

Molecular Properties

Compound Name4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline
PubChem CID172739847
Molecular FormulaC41H31N3O4
Molecular Weight629.72 g/mol
Exact Mass629.23
IUPAC Name4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline
SMILESNc1ccc(Oc2ccc(Oc3ccc(-c4cccnc4-c4ccc(Oc5ccc(Oc6ccc(N)cc6)cc5)cc4)cc3)cc2)cc1
InChIInChI=1S/C41H31N3O4/c42-30-7-15-34(16-8-30)47-38-23-19-36(20-24-38)45-32-11-3-28(4-12-32)40-2-1-27-44-41(40)29-5-13-33(14-6-29)46-37-21-25-39(26-22-37)48-35-17-9-31(43)10-18-35/h1-27H,42-43H2
InChIKeyIYGIZIFWIXZHJB-UHFFFAOYSA-N
XLogP10.75
TPSA101.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.72
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline?
The IUPAC name of 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline (CID 172739847) is 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline.
What is the SMILES notation for 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline?
The canonical SMILES for 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline is Nc1ccc(Oc2ccc(Oc3ccc(-c4cccnc4-c4ccc(Oc5ccc(Oc6ccc(N)cc6)cc5)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline?
The InChIKey is IYGIZIFWIXZHJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H31N3O4/c42-30-7-15-34(16-8-30)47-38-23-19-36(20-24-38)45-32-11-3-28(4-12-32)40-2-1-27-44-41(40)29-5-13-33(14-6-29)46-37-21-25-39(26-22-37)48-35-17-9-31(43)10-18-35/h1-27H,42-43H2.
What are the key properties of 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline?
4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline has a molecular weight of 629.72 g/mol, XLogP of 10.75, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[4-[4-(4-aminophenoxy)phenoxy]phenyl]-3-pyridinyl]phenoxy]phenoxy]aniline is sourced from PubChem (CID 172739847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).