2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine

C37H45ClFN3 — CID 138662805

IUPAC2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(Cl)ccc3F)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C37H45ClFN3/c1-34(2,3)24-15-22(16-25(19-24)35(4,5)6)31-40-32(42-33(41-31)29-21-28(38)13-14-30(29)39)23-17-26(36(7,8)9)20-27(18-23)37(10,11)12/h13-21H,1-12H3
InChIKeyQFHYJTJJQZCUCY-UHFFFAOYSA-N
MW586.24 g/mol
LogP10.86
Rot. Bonds3

About 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine

2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine (PubChem CID 138662805) has the molecular formula C37H45ClFN3 and a molecular weight of 586.24 g/mol. Its IUPAC name is 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine
PubChem CID138662805
Molecular FormulaC37H45ClFN3
Molecular Weight586.24 g/mol
Exact Mass585.33
IUPAC Name2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(Cl)ccc3F)n2)cc(C(C)(C)C)c1
InChIInChI=1S/C37H45ClFN3/c1-34(2,3)24-15-22(16-25(19-24)35(4,5)6)31-40-32(42-33(41-31)29-21-28(38)13-14-30(29)39)23-17-26(36(7,8)9)20-27(18-23)37(10,11)12/h13-21H,1-12H3
InChIKeyQFHYJTJJQZCUCY-UHFFFAOYSA-N
XLogP10.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.24
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-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

Related Compounds

9-[2-[3-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-4-fluorophenyl]phenyl]carbazole;2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine;9-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbazole
CID 157081610
2-[3-chloro-5-[3-(3,5-ditert-butylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 160958371
2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
4-tert-butyl-2-(4-chlorophenyl)-1-fluorobenzene
CID 58049394
2-tert-butyl-4-chloro-1-fluorobenzene
CID 58745497
2-[5-[2-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-fluorophenyl]phenyl]phenyl]-2-fluorophenyl]-4,6-diphenyl-1,3,5-triazine
CID 154967458
1-N-(4-tert-butyl-2,6-diphenylphenyl)-3-N-[4-tert-butyl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]-1-N,3-N-bis(3-chlorophenyl)-5-(3,5-ditert-butylphenyl)benzene-1,3-diamine
CID 176621233
2-(2-fluoro-5-phenylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 146415001
2-[3-[4-chloro-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 177250533
2-(2,5-difluorophenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 142748845
2-chloro-4,6-bis(3,5-ditert-butylphenyl)pyrimidine
CID 157322208
[4-(5-chloro-2-fluorophenyl)-6-methylpyrimidin-2-yl]methanamine
CID 82481340

Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine (CID 138662805) is 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine is CC(C)(C)c1cc(-c2nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc(-c3cc(Cl)ccc3F)n2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine?
The InChIKey is QFHYJTJJQZCUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45ClFN3/c1-34(2,3)24-15-22(16-25(19-24)35(4,5)6)31-40-32(42-33(41-31)29-21-28(38)13-14-30(29)39)23-17-26(36(7,8)9)20-27(18-23)37(10,11)12/h13-21H,1-12H3.
What are the key properties of 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine?
2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine has a molecular weight of 586.24 g/mol, XLogP of 10.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-fluorophenyl)-4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazine is sourced from PubChem (CID 138662805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).