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

C48H44N6 — CID 164834095

IUPAC2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
SMILESc1cncc(-c2cccc(-c3nc(-c4cccc(-c5cncnc5)c4)nc(-c4cccc(-c5cc(C6CCCCC6)cc(C6CCCCC6)c5)c4)n3)c2)c1
InChIInChI=1S/C48H44N6/c1-3-11-33(12-4-1)42-26-43(34-13-5-2-6-14-34)28-44(27-42)36-16-8-19-39(24-36)47-52-46(38-18-7-15-35(23-38)41-21-10-22-49-29-41)53-48(54-47)40-20-9-17-37(25-40)45-30-50-32-51-31-45/h7-10,15-34H,1-6,11-14H2
InChIKeyJEXYNEPNLSRQEJ-UHFFFAOYSA-N
MW704.92 g/mol
LogP12.15
Rot. Bonds8

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

2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine (PubChem CID 164834095) has the molecular formula C48H44N6 and a molecular weight of 704.92 g/mol. Its IUPAC name is 2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
PubChem CID164834095
Molecular FormulaC48H44N6
Molecular Weight704.92 g/mol
Exact Mass704.36
IUPAC Name2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
SMILESc1cncc(-c2cccc(-c3nc(-c4cccc(-c5cncnc5)c4)nc(-c4cccc(-c5cc(C6CCCCC6)cc(C6CCCCC6)c5)c4)n3)c2)c1
InChIInChI=1S/C48H44N6/c1-3-11-33(12-4-1)42-26-43(34-13-5-2-6-14-34)28-44(27-42)36-16-8-19-39(24-36)47-52-46(38-18-7-15-35(23-38)41-21-10-22-49-29-41)53-48(54-47)40-20-9-17-37(25-40)45-30-50-32-51-31-45/h7-10,15-34H,1-6,11-14H2
InChIKeyJEXYNEPNLSRQEJ-UHFFFAOYSA-N
XLogP12.15
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3,5-ditert-butylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine
CID 164834049
2,4-bis(3-pyridin-3-ylphenyl)-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 153200165
5-[3-[3-[3-pyridin-3-yl-5-[3-(3-pyridin-4-ylphenyl)phenyl]phenyl]phenyl]phenyl]pyrimidine
CID 164785648
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
2,4,6-tris[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 176586529
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
2-[6-(3-cyclohexyl-5-naphthalen-1-ylphenyl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 174244255
3-[4-[6-(3-cyclohexylphenyl)dibenzothiophen-4-yl]phenyl]pyridine
CID 171761271
11-cyclohexyl-8,14-bis(3-pyridin-3-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153497515
2-[3-[(2S)-2-methyl-2,3-dihydropyridin-3-yl]phenyl]-4,6-bis(3-pyridin-3-ylphenyl)-1,3,5-triazine
CID 130371256
5-(3-pyrimidin-5-ylphenyl)pyrimidine
CID 101127667

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine (CID 164834095) is 2-[3-(3,5-dicyclohexylphenyl)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-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine is c1cncc(-c2cccc(-c3nc(-c4cccc(-c5cncnc5)c4)nc(-c4cccc(-c5cc(C6CCCCC6)cc(C6CCCCC6)c5)c4)n3)c2)c1.
What is the InChIKey of 2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
The InChIKey is JEXYNEPNLSRQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H44N6/c1-3-11-33(12-4-1)42-26-43(34-13-5-2-6-14-34)28-44(27-42)36-16-8-19-39(24-36)47-52-46(38-18-7-15-35(23-38)41-21-10-22-49-29-41)53-48(54-47)40-20-9-17-37(25-40)45-30-50-32-51-31-45/h7-10,15-34H,1-6,11-14H2.
What are the key properties of 2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine?
2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine has a molecular weight of 704.92 g/mol, XLogP of 12.15, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dicyclohexylphenyl)phenyl]-4-(3-pyridin-3-ylphenyl)-6-(3-pyrimidin-5-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 164834095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).