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

C36H32N6 — CID 5130174

IUPAC4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine
SMILESNc1ccc(N(c2ccc(N)cc2)c2ccc(-c3ccc(N(c4ccc(N)cc4)c4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H32N6/c37-27-5-17-33(18-6-27)41(34-19-7-28(38)8-20-34)31-13-1-25(2-14-31)26-3-15-32(16-4-26)42(35-21-9-29(39)10-22-35)36-23-11-30(40)12-24-36/h1-24H,37-40H2
InChIKeyYROIXLFLYRDCBC-UHFFFAOYSA-N
MW548.69 g/mol
LogP8.62
Rot. Bonds7

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

4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine (PubChem CID 5130174) has the molecular formula C36H32N6 and a molecular weight of 548.69 g/mol. Its IUPAC name is 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine
PubChem CID5130174
Molecular FormulaC36H32N6
Molecular Weight548.69 g/mol
Exact Mass548.27
IUPAC Name4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine
SMILESNc1ccc(N(c2ccc(N)cc2)c2ccc(-c3ccc(N(c4ccc(N)cc4)c4ccc(N)cc4)cc3)cc2)cc1
InChIInChI=1S/C36H32N6/c37-27-5-17-33(18-6-27)41(34-19-7-28(38)8-20-34)31-13-1-25(2-14-31)26-3-15-32(16-4-26)42(35-21-9-29(39)10-22-35)36-23-11-30(40)12-24-36/h1-24H,37-40H2
InChIKeyYROIXLFLYRDCBC-UHFFFAOYSA-N
XLogP8.62
TPSA110.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.69
LogP ≤ 58.62
H-Bond Donors ≤ 54
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-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
The IUPAC name of 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine (CID 5130174) is 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine is Nc1ccc(N(c2ccc(N)cc2)c2ccc(-c3ccc(N(c4ccc(N)cc4)c4ccc(N)cc4)cc3)cc2)cc1.
What is the InChIKey of 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
The InChIKey is YROIXLFLYRDCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N6/c37-27-5-17-33(18-6-27)41(34-19-7-28(38)8-20-34)31-13-1-25(2-14-31)26-3-15-32(16-4-26)42(35-21-9-29(39)10-22-35)36-23-11-30(40)12-24-36/h1-24H,37-40H2.
What are the key properties of 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine?
4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine has a molecular weight of 548.69 g/mol, XLogP of 8.62, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-[4-(4-amino-N-(4-aminophenyl)anilino)phenyl]phenyl]-4-N-(4-aminophenyl)benzene-1,4-diamine is sourced from PubChem (CID 5130174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).