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

C35H22BrN3 — CID 88866075

IUPAC2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2ccc3c(ccc4ccccc43)c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C35H22BrN3/c36-30-21-28(26-17-18-32-27(19-26)16-15-23-9-7-8-14-31(23)32)20-29(22-30)35-38-33(24-10-3-1-4-11-24)37-34(39-35)25-12-5-2-6-13-25/h1-22H
InChIKeyATDDSRRBUQFRNT-UHFFFAOYSA-N
MW564.49 g/mol
LogP9.61
Rot. Bonds4

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

2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 88866075) has the molecular formula C35H22BrN3 and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID88866075
Molecular FormulaC35H22BrN3
Molecular Weight564.49 g/mol
Exact Mass563.10
IUPAC Name2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2ccc3c(ccc4ccccc43)c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C35H22BrN3/c36-30-21-28(26-17-18-32-27(19-26)16-15-23-9-7-8-14-31(23)32)20-29(22-30)35-38-33(24-10-3-1-4-11-24)37-34(39-35)25-12-5-2-6-13-25/h1-22H
InChIKeyATDDSRRBUQFRNT-UHFFFAOYSA-N
XLogP9.61
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine (CID 88866075) is 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine is Brc1cc(-c2ccc3c(ccc4ccccc43)c2)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is ATDDSRRBUQFRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BrN3/c36-30-21-28(26-17-18-32-27(19-26)16-15-23-9-7-8-14-31(23)32)20-29(22-30)35-38-33(24-10-3-1-4-11-24)37-34(39-35)25-12-5-2-6-13-25/h1-22H.
What are the key properties of 2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
2-(3-bromo-5-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 564.49 g/mol, XLogP of 9.61, 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-phenanthren-2-ylphenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 88866075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).