4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

C33H20BrN5 — CID 129200719

IUPAC4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1
InChIInChI=1S/C33H20BrN5/c34-26-19-24(27-15-17-36-30-28(27)14-13-21-12-7-16-35-29(21)30)18-25(20-26)33-38-31(22-8-3-1-4-9-22)37-32(39-33)23-10-5-2-6-11-23/h1-20H
InChIKeyDWYVUIGQZWQWHW-UHFFFAOYSA-N
MW566.46 g/mol
LogP8.40
Rot. Bonds4

About 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline

4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 129200719) has the molecular formula C33H20BrN5 and a molecular weight of 566.46 g/mol. Its IUPAC name is 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID129200719
Molecular FormulaC33H20BrN5
Molecular Weight566.46 g/mol
Exact Mass565.09
IUPAC Name4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline
SMILESBrc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1
InChIInChI=1S/C33H20BrN5/c34-26-19-24(27-15-17-36-30-28(27)14-13-21-12-7-16-35-29(21)30)18-25(20-26)33-38-31(22-8-3-1-4-9-22)37-32(39-33)23-10-5-2-6-11-23/h1-20H
InChIKeyDWYVUIGQZWQWHW-UHFFFAOYSA-N
XLogP8.40
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.46
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline (CID 129200719) is 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is Brc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-c2ccnc3c2ccc2cccnc23)c1.
What is the InChIKey of 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is DWYVUIGQZWQWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H20BrN5/c34-26-19-24(27-15-17-36-30-28(27)14-13-21-12-7-16-35-29(21)30)18-25(20-26)33-38-31(22-8-3-1-4-9-22)37-32(39-33)23-10-5-2-6-11-23/h1-20H.
What are the key properties of 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline?
4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 566.46 g/mol, XLogP of 8.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 129200719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).