2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C47H33N3 — CID 163432830

IUPAC2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1cc(C)cc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C47H33N3/c1-30-23-31(2)25-35(24-30)37-26-36(34-21-22-43-41-19-10-9-17-39(41)40-18-11-12-20-42(40)44(43)29-34)27-38(28-37)47-49-45(32-13-5-3-6-14-32)48-46(50-47)33-15-7-4-8-16-33/h3-29H,1-2H3
InChIKeyARYXBBVWPDVRQW-UHFFFAOYSA-N
MW639.80 g/mol
LogP12.28
Rot. Bonds5

About 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 163432830) has the molecular formula C47H33N3 and a molecular weight of 639.80 g/mol. Its IUPAC name is 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID163432830
Molecular FormulaC47H33N3
Molecular Weight639.80 g/mol
Exact Mass639.27
IUPAC Name2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCc1cc(C)cc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C47H33N3/c1-30-23-31(2)25-35(24-30)37-26-36(34-21-22-43-41-19-10-9-17-39(41)40-18-11-12-20-42(40)44(43)29-34)27-38(28-37)47-49-45(32-13-5-3-6-14-32)48-46(50-47)33-15-7-4-8-16-33/h3-29H,1-2H3
InChIKeyARYXBBVWPDVRQW-UHFFFAOYSA-N
XLogP12.28
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.80
LogP ≤ 512.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3,5-di(triphenylen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 129150891
2-[3-(3,5-dimethylphenyl)-5-phenanthren-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 122416099
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2,7-bis(3,5-dimethylphenyl)triphenylene
CID 58219988
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
2,4-dimethyl-6-[3-(3-phenylphenyl)-5-triphenylen-2-ylphenyl]-1,3,5-triazine
CID 130355599
2-[4-[3-methyl-5-(4-triphenylen-2-ylphenyl)phenyl]phenyl]triphenylene
CID 59841979
2,4-diphenyl-6-(3-phenyl-5-triphenylen-2-ylphenyl)-1,3,5-triazine;2-(4-naphthalen-2-ylphenyl)-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 159317711
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2-(3,5-dimethylphenyl)-7-methyltriphenylene
CID 158973424
2,6,11-tris(3,5-dimethylphenyl)triphenylene
CID 58219987

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 163432830) is 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine is Cc1cc(C)cc(-c2cc(-c3ccc4c5ccccc5c5ccccc5c4c3)cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is ARYXBBVWPDVRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N3/c1-30-23-31(2)25-35(24-30)37-26-36(34-21-22-43-41-19-10-9-17-39(41)40-18-11-12-20-42(40)44(43)29-34)27-38(28-37)47-49-45(32-13-5-3-6-14-32)48-46(50-47)33-15-7-4-8-16-33/h3-29H,1-2H3.
What are the key properties of 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 639.80 g/mol, XLogP of 12.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dimethylphenyl)-5-triphenylen-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 163432830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).