2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine

C44H40N6 — CID 164834049

IUPAC2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3nc(-c4cccc(-c5cccnc5)c4)nc(-c4cccc(-c5cncnc5)c4)n3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C44H40N6/c1-43(2,3)38-22-36(23-39(24-38)44(4,5)6)30-12-8-15-33(20-30)41-48-40(32-14-7-11-29(19-32)35-17-10-18-45-25-35)49-42(50-41)34-16-9-13-31(21-34)37-26-46-28-47-27-37/h7-28H,1-6H3
InChIKeyKSLHIZOFECKBIU-UHFFFAOYSA-N
MW652.85 g/mol
LogP10.65
Rot. Bonds6

About 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine

2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine (PubChem CID 164834049) has the molecular formula C44H40N6 and a molecular weight of 652.85 g/mol. Its IUPAC name is 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
PubChem CID164834049
Molecular FormulaC44H40N6
Molecular Weight652.85 g/mol
Exact Mass652.33
IUPAC Name2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
SMILESCC(C)(C)c1cc(-c2cccc(-c3nc(-c4cccc(-c5cccnc5)c4)nc(-c4cccc(-c5cncnc5)c4)n3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C44H40N6/c1-43(2,3)38-22-36(23-39(24-38)44(4,5)6)30-12-8-15-33(20-30)41-48-40(32-14-7-11-29(19-32)35-17-10-18-45-25-35)49-42(50-41)34-16-9-13-31(21-34)37-26-46-28-47-27-37/h7-28H,1-6H3
InChIKeyKSLHIZOFECKBIU-UHFFFAOYSA-N
XLogP10.65
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.85
LogP ≤ 510.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-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

2,4-bis(3,5-ditert-butylphenyl)-6-[3-(3,5-ditert-butylphenyl)phenyl]-1,3,5-triazine
CID 157308201
5-[3-[3-[3-pyridin-3-yl-5-[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 164785648
2,4-bis(3-pyridin-3-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 153200165
5-[3,5-bis[3-(3-pyridin-3-ylphenyl)phenyl]phenyl]pyrimidine;5-[3,5-bis[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]pyrimidine;5-[3,5-bis[3-(3-pyrimidin-5-ylphenyl)phenyl]phenyl]pyrimidine
CID 165097309
2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
CID 164834095
2,4,6-tris[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 176586529
[5-[3-[4-[3-(6-tert-butyl-3-pyridinyl)phenyl]-6-(3-pyridin-3-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-2-pyridinyl]-trimethylsilane
CID 174104815
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
2-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]-4,6-dipyridin-3-yl-1,3,5-triazine
CID 153435459
3-[3-[3,5-bis(3-pyridin-3-ylphenyl)phenyl]phenyl]pyridine;propane
CID 144612655
5-(3-pyrimidin-5-ylphenyl)pyrimidine
CID 101127667
2-phenyl-4,6-bis(3-phenyl-5-pyridin-3-ylphenyl)-1,3,5-triazine
CID 118344700

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine (CID 164834049) is 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine is CC(C)(C)c1cc(-c2cccc(-c3nc(-c4cccc(-c5cccnc5)c4)nc(-c4cccc(-c5cncnc5)c4)n3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The InChIKey is KSLHIZOFECKBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40N6/c1-43(2,3)38-22-36(23-39(24-38)44(4,5)6)30-12-8-15-33(20-30)41-48-40(32-14-7-11-29(19-32)35-17-10-18-45-25-35)49-42(50-41)34-16-9-13-31(21-34)37-26-46-28-47-27-37/h7-28H,1-6H3.
What are the key properties of 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine has a molecular weight of 652.85 g/mol, XLogP of 10.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164834049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).