2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine

C35H22BrN3 — CID 86669959

IUPAC2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C35H22BrN3/c36-28-20-26(32-22-25-15-7-8-16-29(25)30-17-9-10-18-31(30)32)19-27(21-28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24/h1-22H
InChIKeyKNWHGUJECJGWOB-UHFFFAOYSA-N
MW564.49 g/mol
LogP9.61
Rot. Bonds4

About 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine

2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 86669959) has the molecular formula C35H22BrN3 and a molecular weight of 564.49 g/mol. Its IUPAC name is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine
PubChem CID86669959
Molecular FormulaC35H22BrN3
Molecular Weight564.49 g/mol
Exact Mass563.10
IUPAC Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1
InChIInChI=1S/C35H22BrN3/c36-28-20-26(32-22-25-15-7-8-16-29(25)30-17-9-10-18-31(30)32)19-27(21-28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24/h1-22H
InChIKeyKNWHGUJECJGWOB-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine (CID 86669959) is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine is Brc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2cc3ccccc3c3ccccc23)c1.
What is the InChIKey of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is KNWHGUJECJGWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22BrN3/c36-28-20-26(32-22-25-15-7-8-16-29(25)30-17-9-10-18-31(30)32)19-27(21-28)35-38-33(23-11-3-1-4-12-23)37-34(39-35)24-13-5-2-6-14-24/h1-22H.
What are the key properties of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine?
2-(3-bromo-5-phenanthren-9-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-9-ylphenyl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 86669959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).