2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

C33H22BrN3 — CID 121338978

IUPAC2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C33H22BrN3/c34-30-20-18-24(19-21-30)23-14-16-25(17-15-23)28-12-7-13-29(22-28)33-36-31(26-8-3-1-4-9-26)35-32(37-33)27-10-5-2-6-11-27/h1-22H
InChIKeyBMZKACZYWABGLN-UHFFFAOYSA-N
MW540.46 g/mol
LogP8.97
Rot. Bonds5

About 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 121338978) has the molecular formula C33H22BrN3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID121338978
Molecular FormulaC33H22BrN3
Molecular Weight540.46 g/mol
Exact Mass539.10
IUPAC Name2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
SMILESBrc1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1
InChIInChI=1S/C33H22BrN3/c34-30-20-18-24(19-21-30)23-14-16-25(17-15-23)28-12-7-13-29(22-28)33-36-31(26-8-3-1-4-9-26)35-32(37-33)27-10-5-2-6-11-27/h1-22H
InChIKeyBMZKACZYWABGLN-UHFFFAOYSA-N
XLogP8.97
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.46
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 121338978) is 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is Brc1ccc(-c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc2)cc1.
What is the InChIKey of 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is BMZKACZYWABGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrN3/c34-30-20-18-24(19-21-30)23-14-16-25(17-15-23)28-12-7-13-29(22-28)33-36-31(26-8-3-1-4-9-26)35-32(37-33)27-10-5-2-6-11-27/h1-22H.
What are the key properties of 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 540.46 g/mol, XLogP of 8.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(4-bromophenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 121338978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).