2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine

C27H27N9 — CID 71410872

IUPAC2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine
SMILESCc1cccc(/N=N/c2c(N)c(/N=N/c3cccc(C)c3)c(N)c(/N=N/c3cccc(C)c3)c2N)c1
InChIInChI=1S/C27H27N9/c1-16-7-4-10-19(13-16)31-34-25-22(28)26(35-32-20-11-5-8-17(2)14-20)24(30)27(23(25)29)36-33-21-12-6-9-18(3)15-21/h4-15H,28-30H2,1-3H3/b34-31+,35-32+,36-33+
InChIKeyZUXNUEZFUXHLEI-JCLOTSFOSA-N
MW477.58 g/mol
LogP8.60
Rot. Bonds6

About 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine

2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine (PubChem CID 71410872) has the molecular formula C27H27N9 and a molecular weight of 477.58 g/mol. Its IUPAC name is 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine.

Molecular Properties

Compound Name2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine
PubChem CID71410872
Molecular FormulaC27H27N9
Molecular Weight477.58 g/mol
Exact Mass477.24
IUPAC Name2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine
SMILESCc1cccc(/N=N/c2c(N)c(/N=N/c3cccc(C)c3)c(N)c(/N=N/c3cccc(C)c3)c2N)c1
InChIInChI=1S/C27H27N9/c1-16-7-4-10-19(13-16)31-34-25-22(28)26(35-32-20-11-5-8-17(2)14-20)24(30)27(23(25)29)36-33-21-12-6-9-18(3)15-21/h4-15H,28-30H2,1-3H3/b34-31+,35-32+,36-33+
InChIKeyZUXNUEZFUXHLEI-JCLOTSFOSA-N
XLogP8.60
TPSA152.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.58
LogP ≤ 58.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine?
The IUPAC name of 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine (CID 71410872) is 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine.
What is the SMILES notation for 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine?
The canonical SMILES for 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine is Cc1cccc(/N=N/c2c(N)c(/N=N/c3cccc(C)c3)c(N)c(/N=N/c3cccc(C)c3)c2N)c1.
What is the InChIKey of 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine?
The InChIKey is ZUXNUEZFUXHLEI-JCLOTSFOSA-N. The full InChI is InChI=1S/C27H27N9/c1-16-7-4-10-19(13-16)31-34-25-22(28)26(35-32-20-11-5-8-17(2)14-20)24(30)27(23(25)29)36-33-21-12-6-9-18(3)15-21/h4-15H,28-30H2,1-3H3/b34-31+,35-32+,36-33+.
What are the key properties of 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine?
2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine has a molecular weight of 477.58 g/mol, XLogP of 8.60, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-tris[(3-methylphenyl)diazenyl]benzene-1,3,5-triamine is sourced from PubChem (CID 71410872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).