2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C33H22BrN3 — CID 90401467

IUPAC2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C33H22BrN3/c34-30-13-7-12-29(22-30)33-36-31(27-18-14-25(15-19-27)23-8-3-1-4-9-23)35-32(37-33)28-20-16-26(17-21-28)24-10-5-2-6-11-24/h1-22H
InChIKeyBTLFQAMVMIYHNI-UHFFFAOYSA-N
MW540.46 g/mol
LogP8.97
Rot. Bonds5

About 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 90401467) has the molecular formula C33H22BrN3 and a molecular weight of 540.46 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID90401467
Molecular FormulaC33H22BrN3
Molecular Weight540.46 g/mol
Exact Mass539.10
IUPAC Name2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESBrc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1
InChIInChI=1S/C33H22BrN3/c34-30-13-7-12-29(22-30)33-36-31(27-18-14-25(15-19-27)23-8-3-1-4-9-23)35-32(37-33)28-20-16-26(17-21-28)24-10-5-2-6-11-24/h1-22H
InChIKeyBTLFQAMVMIYHNI-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-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 90401467) is 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is Brc1cccc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3ccc(-c4ccccc4)cc3)n2)c1.
What is the InChIKey of 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is BTLFQAMVMIYHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22BrN3/c34-30-13-7-12-29(22-30)33-36-31(27-18-14-25(15-19-27)23-8-3-1-4-9-23)35-32(37-33)28-20-16-26(17-21-28)24-10-5-2-6-11-24/h1-22H.
What are the key properties of 2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-(3-bromophenyl)-4,6-bis(4-phenylphenyl)-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-bromophenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 90401467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).