2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

C35H27N3 — CID 144705647

IUPAC2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C4=CCC=CC=C4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C35H27N3/c1-25-13-15-30(16-14-25)33-36-34(31-21-17-28(18-22-31)26-9-5-2-3-6-10-26)38-35(37-33)32-23-19-29(20-24-32)27-11-7-4-8-12-27/h2-5,7-24H,6H2,1H3
InChIKeyQPBDMNMYYWXONM-UHFFFAOYSA-N
MW489.62 g/mol
LogP8.75
Rot. Bonds5

About 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine

2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 144705647) has the molecular formula C35H27N3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID144705647
Molecular FormulaC35H27N3
Molecular Weight489.62 g/mol
Exact Mass489.22
IUPAC Name2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C4=CCC=CC=C4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C35H27N3/c1-25-13-15-30(16-14-25)33-36-34(31-21-17-28(18-22-31)26-9-5-2-3-6-10-26)38-35(37-33)32-23-19-29(20-24-32)27-11-7-4-8-12-27/h2-5,7-24H,6H2,1H3
InChIKeyQPBDMNMYYWXONM-UHFFFAOYSA-N
XLogP8.75
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.62
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

ethane;methane;2-phenylcyclohepta-1,3,5-triene
CID 154646973
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 144569103
2-[(3-cyclohepta-1,4,6-trien-1-yl-5-phenylphenyl)methyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 91515561
2-(4-methylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 129023213
2-phenylcycloocta-1,3,5-triene
CID 123254366
4-cyclohepta-1,4,6-trien-1-yl-2-methylpyridine
CID 143584360
2-cyclohepta-1,4,6-trien-1-yl-6-methylpyridine
CID 123370354
2-[4-[4-[6-(5-methyl-2-pyridinyl)-3-pyridinyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 165168249
2-[4-[8-[4-(4-methylphenyl)phenyl]-9H-fluoren-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 134509781
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993
2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 20652059
5-(4-methylphenyl)-2-[4-(2-phenylpyrimidin-5-yl)phenyl]pyrimidine
CID 21044112

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine (CID 144705647) is 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(C4=CCC=CC=C4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is QPBDMNMYYWXONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3/c1-25-13-15-30(16-14-25)33-36-34(31-21-17-28(18-22-31)26-9-5-2-3-6-10-26)38-35(37-33)32-23-19-29(20-24-32)27-11-7-4-8-12-27/h2-5,7-24H,6H2,1H3.
What are the key properties of 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine?
2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 489.62 g/mol, XLogP of 8.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyclohepta-1,4,6-trien-1-ylphenyl)-4-(4-methylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 144705647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).