2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine

C37H26N10 — CID 176842863

IUPAC2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(C)nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6nc(C)nc(C)n6)c5)n4)c3)n2)cc1
InChIInChI=1S/C37H26N10/c1-22-39-23(2)41-34(40-22)27-12-8-14-29(20-27)36-45-33(25-10-6-5-7-11-25)46-37(47-36)30-15-9-13-28(21-30)35-43-24(3)42-32(44-35)26-16-18-31(38-4)19-17-26/h5-21H,1-3H3
InChIKeyWKMYAZJTWGCLKP-UHFFFAOYSA-N
MW610.69 g/mol
LogP7.72
Rot. Bonds6

About 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine

2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 176842863) has the molecular formula C37H26N10 and a molecular weight of 610.69 g/mol. Its IUPAC name is 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
PubChem CID176842863
Molecular FormulaC37H26N10
Molecular Weight610.69 g/mol
Exact Mass610.23
IUPAC Name2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine
SMILES[C-]#[N+]c1ccc(-c2nc(C)nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6nc(C)nc(C)n6)c5)n4)c3)n2)cc1
InChIInChI=1S/C37H26N10/c1-22-39-23(2)41-34(40-22)27-12-8-14-29(20-27)36-45-33(25-10-6-5-7-11-25)46-37(47-36)30-15-9-13-28(21-30)35-43-24(3)42-32(44-35)26-16-18-31(38-4)19-17-26/h5-21H,1-3H3
InChIKeyWKMYAZJTWGCLKP-UHFFFAOYSA-N
XLogP7.72
TPSA120.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.69
LogP ≤ 57.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine 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-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine (CID 176842863) is 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine is [C-]#[N+]c1ccc(-c2nc(C)nc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cccc(-c6nc(C)nc(C)n6)c5)n4)c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is WKMYAZJTWGCLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N10/c1-22-39-23(2)41-34(40-22)27-12-8-14-29(20-27)36-45-33(25-10-6-5-7-11-25)46-37(47-36)30-15-9-13-28(21-30)35-43-24(3)42-32(44-35)26-16-18-31(38-4)19-17-26/h5-21H,1-3H3.
What are the key properties of 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine?
2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 610.69 g/mol, XLogP of 7.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)phenyl]-4-[3-[4-(4-isocyanophenyl)-6-methyl-1,3,5-triazin-2-yl]phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 176842863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).