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

C37H26BrN3 — CID 88866076

IUPAC2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C37H26BrN3/c1-23-11-15-25(16-12-23)35-39-36(26-17-13-24(2)14-18-26)41-37(40-35)29-19-28(20-30(38)21-29)34-22-27-7-3-4-8-31(27)32-9-5-6-10-33(32)34/h3-22H,1-2H3
InChIKeyQIYYKFQRLYAAEW-UHFFFAOYSA-N
MW592.54 g/mol
LogP10.23
Rot. Bonds4

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

2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine (PubChem CID 88866076) has the molecular formula C37H26BrN3 and a molecular weight of 592.54 g/mol. Its IUPAC name is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
PubChem CID88866076
Molecular FormulaC37H26BrN3
Molecular Weight592.54 g/mol
Exact Mass591.13
IUPAC Name2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1
InChIInChI=1S/C37H26BrN3/c1-23-11-15-25(16-12-23)35-39-36(26-17-13-24(2)14-18-26)41-37(40-35)29-19-28(20-30(38)21-29)34-22-27-7-3-4-8-31(27)32-9-5-6-10-33(32)34/h3-22H,1-2H3
InChIKeyQIYYKFQRLYAAEW-UHFFFAOYSA-N
XLogP10.23
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.54
LogP ≤ 510.23
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-bis(4-methylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine (CID 88866076) is 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine is Cc1ccc(-c2nc(-c3ccc(C)cc3)nc(-c3cc(Br)cc(-c4cc5ccccc5c5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine?
The InChIKey is QIYYKFQRLYAAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26BrN3/c1-23-11-15-25(16-12-23)35-39-36(26-17-13-24(2)14-18-26)41-37(40-35)29-19-28(20-30(38)21-29)34-22-27-7-3-4-8-31(27)32-9-5-6-10-33(32)34/h3-22H,1-2H3.
What are the key properties of 2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine?
2-(3-bromo-5-phenanthren-9-ylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine has a molecular weight of 592.54 g/mol, XLogP of 10.23, 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-bis(4-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 88866076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).