2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine

C33H20BrN3 — CID 162496965

IUPAC2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc4c5ccccc5c5ccccc5c4cc3Br)n2)c([2H])c1[2H]
InChIInChI=1S/C33H20BrN3/c34-30-20-28-26-18-10-8-16-24(26)23-15-7-9-17-25(23)27(28)19-29(30)33-36-31(21-11-3-1-4-12-21)35-32(37-33)22-13-5-2-6-14-22/h1-20H/i1D,3D,4D,11D,12D
InChIKeyVHAZXHFVUALKCZ-KTRFVSTQSA-N
MW543.48 g/mol
LogP9.09
Rot. Bonds3

About 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine

2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine (PubChem CID 162496965) has the molecular formula C33H20BrN3 and a molecular weight of 543.48 g/mol. Its IUPAC name is 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
PubChem CID162496965
Molecular FormulaC33H20BrN3
Molecular Weight543.48 g/mol
Exact Mass542.12
IUPAC Name2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine
SMILES[2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc4c5ccccc5c5ccccc5c4cc3Br)n2)c([2H])c1[2H]
InChIInChI=1S/C33H20BrN3/c34-30-20-28-26-18-10-8-16-24(26)23-15-7-9-17-25(23)27(28)19-29(30)33-36-31(21-11-3-1-4-12-21)35-32(37-33)22-13-5-2-6-14-22/h1-20H/i1D,3D,4D,11D,12D
InChIKeyVHAZXHFVUALKCZ-KTRFVSTQSA-N
XLogP9.09
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 59.09
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-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzothiophen-4-yl)-1,3,5-triazine
CID 168770379
2-(2-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 176831507
2-[3-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]phenyl]-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 171417681
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(6-triphenylen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166048412
2-[5-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]-4-phenyl-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 166022151
2-(2,3,4,5,6-pentadeuteriophenyl)-4-phenyl-6-(1,3,4,5,6,7,8,9,10,11,12-undecadeuteriotriphenylen-2-yl)-1,3,5-triazine
CID 176831351
2-chloro-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 126755474
2-[3,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-4-chrysen-6-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 88868940
9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-1-yl]carbazole
CID 157084112
1,2,3,4,5,6,7,8-octadeuterio-9-[3-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]triphenylen-2-yl]carbazole
CID 162496980
2-(4-bromonaphthalen-1-yl)-4-phenanthren-9-yl-6-phenyl-1,3,5-triazine
CID 165029034
9-[2-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]carbazole
CID 168801624

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine (CID 162496965) is 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc4c5ccccc5c5ccccc5c4cc3Br)n2)c([2H])c1[2H].
What is the InChIKey of 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
The InChIKey is VHAZXHFVUALKCZ-KTRFVSTQSA-N. The full InChI is InChI=1S/C33H20BrN3/c34-30-20-28-26-18-10-8-16-24(26)23-15-7-9-17-25(23)27(28)19-29(30)33-36-31(21-11-3-1-4-12-21)35-32(37-33)22-13-5-2-6-14-22/h1-20H/i1D,3D,4D,11D,12D.
What are the key properties of 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine?
2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine has a molecular weight of 543.48 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromotriphenylen-2-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 162496965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).