(4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate

C30H32N4O2 — CID 20721759

IUPAC(4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCCCc1nc(CCCC)nc(Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C30H32N4O2/c1-3-5-12-27-32-28(13-6-4-2)34-30(33-27)31-25-18-14-24(15-19-25)29(35)36-26-20-16-23(17-21-26)22-10-8-7-9-11-22/h7-11,14-21H,3-6,12-13H2,1-2H3,(H,31,32,33,34)
InChIKeyGCHDDIZPTHGCQF-UHFFFAOYSA-N
MW480.61 g/mol
LogP7.19
Rot. Bonds11

About (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate

(4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate (PubChem CID 20721759) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate.

Molecular Properties

Compound Name(4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate
PubChem CID20721759
Molecular FormulaC30H32N4O2
Molecular Weight480.61 g/mol
Exact Mass480.25
IUPAC Name(4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate
SMILESCCCCc1nc(CCCC)nc(Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)n1
InChIInChI=1S/C30H32N4O2/c1-3-5-12-27-32-28(13-6-4-2)34-30(33-27)31-25-18-14-24(15-19-25)29(35)36-26-20-16-23(17-21-26)22-10-8-7-9-11-22/h7-11,14-21H,3-6,12-13H2,1-2H3,(H,31,32,33,34)
InChIKeyGCHDDIZPTHGCQF-UHFFFAOYSA-N
XLogP7.19
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate?
The IUPAC name of (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate (CID 20721759) is (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate.
What is the SMILES notation for (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate?
The canonical SMILES for (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate is CCCCc1nc(CCCC)nc(Nc2ccc(C(=O)Oc3ccc(-c4ccccc4)cc3)cc2)n1.
What is the InChIKey of (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate?
The InChIKey is GCHDDIZPTHGCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-3-5-12-27-32-28(13-6-4-2)34-30(33-27)31-25-18-14-24(15-19-25)29(35)36-26-20-16-23(17-21-26)22-10-8-7-9-11-22/h7-11,14-21H,3-6,12-13H2,1-2H3,(H,31,32,33,34).
What are the key properties of (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate?
(4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate has a molecular weight of 480.61 g/mol, XLogP of 7.19, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 4-[(4,6-dibutyl-1,3,5-triazin-2-yl)amino]benzoate is sourced from PubChem (CID 20721759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).