4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine

C42H34N4O2 — CID 89202314

IUPAC4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine
SMILESNc1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(N(c3ccc(N)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H34N4O2/c43-31-11-15-33(16-12-31)45(37-23-27-41(28-24-37)47-39-7-3-1-4-8-39)35-19-21-36(22-20-35)46(34-17-13-32(44)14-18-34)38-25-29-42(30-26-38)48-40-9-5-2-6-10-40/h1-30H,43-44H2
InChIKeyJAWXNLLFVQHIKT-UHFFFAOYSA-N
MW626.76 g/mol
LogP11.38
Rot. Bonds10

About 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine

4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine (PubChem CID 89202314) has the molecular formula C42H34N4O2 and a molecular weight of 626.76 g/mol. Its IUPAC name is 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine
PubChem CID89202314
Molecular FormulaC42H34N4O2
Molecular Weight626.76 g/mol
Exact Mass626.27
IUPAC Name4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine
SMILESNc1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(N(c3ccc(N)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C42H34N4O2/c43-31-11-15-33(16-12-31)45(37-23-27-41(28-24-37)47-39-7-3-1-4-8-39)35-19-21-36(22-20-35)46(34-17-13-32(44)14-18-34)38-25-29-42(30-26-38)48-40-9-5-2-6-10-40/h1-30H,43-44H2
InChIKeyJAWXNLLFVQHIKT-UHFFFAOYSA-N
XLogP11.38
TPSA76.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.76
LogP ≤ 511.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine (CID 89202314) is 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine is Nc1ccc(N(c2ccc(Oc3ccccc3)cc2)c2ccc(N(c3ccc(N)cc3)c3ccc(Oc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine?
The InChIKey is JAWXNLLFVQHIKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H34N4O2/c43-31-11-15-33(16-12-31)45(37-23-27-41(28-24-37)47-39-7-3-1-4-8-39)35-19-21-36(22-20-35)46(34-17-13-32(44)14-18-34)38-25-29-42(30-26-38)48-40-9-5-2-6-10-40/h1-30H,43-44H2.
What are the key properties of 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine?
4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine has a molecular weight of 626.76 g/mol, XLogP of 11.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(4-amino-N-(4-phenoxyphenyl)anilino)phenyl]-4-N-(4-phenoxyphenyl)benzene-1,4-diamine is sourced from PubChem (CID 89202314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).