2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline

C34H28N4O — CID 135245144

IUPAC2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline
SMILESCc1ccccc1-c1nc(C2=CC=CCC=C2)nc(-c2cc3ccccc3cc2COc2ccccc2N)n1
InChIInChI=1S/C34H28N4O/c1-23-12-6-9-17-28(23)33-36-32(24-13-4-2-3-5-14-24)37-34(38-33)29-21-26-16-8-7-15-25(26)20-27(29)22-39-31-19-11-10-18-30(31)35/h2,4-21H,3,22,35H2,1H3
InChIKeyAXKLWOZLHVPKOB-UHFFFAOYSA-N
MW508.63 g/mol
LogP7.73
Rot. Bonds6

About 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline

2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline (PubChem CID 135245144) has the molecular formula C34H28N4O and a molecular weight of 508.63 g/mol. Its IUPAC name is 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline.

Molecular Properties

Compound Name2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline
PubChem CID135245144
Molecular FormulaC34H28N4O
Molecular Weight508.63 g/mol
Exact Mass508.23
IUPAC Name2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline
SMILESCc1ccccc1-c1nc(C2=CC=CCC=C2)nc(-c2cc3ccccc3cc2COc2ccccc2N)n1
InChIInChI=1S/C34H28N4O/c1-23-12-6-9-17-28(23)33-36-32(24-13-4-2-3-5-14-24)37-34(38-33)29-21-26-16-8-7-15-25(26)20-27(29)22-39-31-19-11-10-18-30(31)35/h2,4-21H,3,22,35H2,1H3
InChIKeyAXKLWOZLHVPKOB-UHFFFAOYSA-N
XLogP7.73
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 57.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline?
The IUPAC name of 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline (CID 135245144) is 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline.
What is the SMILES notation for 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline?
The canonical SMILES for 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline is Cc1ccccc1-c1nc(C2=CC=CCC=C2)nc(-c2cc3ccccc3cc2COc2ccccc2N)n1.
What is the InChIKey of 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline?
The InChIKey is AXKLWOZLHVPKOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N4O/c1-23-12-6-9-17-28(23)33-36-32(24-13-4-2-3-5-14-24)37-34(38-33)29-21-26-16-8-7-15-25(26)20-27(29)22-39-31-19-11-10-18-30(31)35/h2,4-21H,3,22,35H2,1H3.
What are the key properties of 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline?
2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline has a molecular weight of 508.63 g/mol, XLogP of 7.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-cyclohepta-1,3,6-trien-1-yl-6-(2-methylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]methoxy]aniline is sourced from PubChem (CID 135245144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).