2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine

C37H22BrN3 — CID 88866070

IUPAC2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C37H22BrN3/c38-30-21-28(31-18-16-25-15-14-23-12-7-13-24-17-19-32(31)34(25)33(23)24)20-29(22-30)37-40-35(26-8-3-1-4-9-26)39-36(41-37)27-10-5-2-6-11-27/h1-22H
InChIKeyYGVPZGQEWBYHHG-UHFFFAOYSA-N
MW588.51 g/mol
LogP10.20
Rot. Bonds4

About 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine

2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 88866070) has the molecular formula C37H22BrN3 and a molecular weight of 588.51 g/mol. Its IUPAC name is 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID88866070
Molecular FormulaC37H22BrN3
Molecular Weight588.51 g/mol
Exact Mass587.10
IUPAC Name2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1
InChIInChI=1S/C37H22BrN3/c38-30-21-28(31-18-16-25-15-14-23-12-7-13-24-17-19-32(31)34(25)33(23)24)20-29(22-30)37-40-35(26-8-3-1-4-9-26)39-36(41-37)27-10-5-2-6-11-27/h1-22H
InChIKeyYGVPZGQEWBYHHG-UHFFFAOYSA-N
XLogP10.20
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 510.20
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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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine (CID 88866070) is 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine is Brc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccc3ccc4cccc5ccc2c3c45)c1.
What is the InChIKey of 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is YGVPZGQEWBYHHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BrN3/c38-30-21-28(31-18-16-25-15-14-23-12-7-13-24-17-19-32(31)34(25)33(23)24)20-29(22-30)37-40-35(26-8-3-1-4-9-26)39-36(41-37)27-10-5-2-6-11-27/h1-22H.
What are the key properties of 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 588.51 g/mol, XLogP of 10.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-pyren-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 88866070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).