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

C48H30N6 — CID 121384788

IUPAC2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C48H30N6/c1-3-10-35(11-4-1)46-52-47(36-12-5-2-6-13-36)54-48(53-46)40-28-38(31-17-19-32(20-18-31)41-26-37-14-7-8-16-42(37)50-30-41)27-39(29-40)43-24-23-34-22-21-33-15-9-25-49-44(33)45(34)51-43/h1-30H
InChIKeyNZYOEDDBFYSJJI-UHFFFAOYSA-N
MW690.81 g/mol
LogP11.52
Rot. Bonds6

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

2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline (PubChem CID 121384788) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
PubChem CID121384788
Molecular FormulaC48H30N6
Molecular Weight690.81 g/mol
Exact Mass690.25
IUPAC Name2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1
InChIInChI=1S/C48H30N6/c1-3-10-35(11-4-1)46-52-47(36-12-5-2-6-13-36)54-48(53-46)40-28-38(31-17-19-32(20-18-31)41-26-37-14-7-8-16-42(37)50-30-41)27-39(29-40)43-24-23-34-22-21-33-15-9-25-49-44(33)45(34)51-43/h1-30H
InChIKeyNZYOEDDBFYSJJI-UHFFFAOYSA-N
XLogP11.52
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.81
LogP ≤ 511.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline (CID 121384788) is 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc(-c5cnc6ccccc6c5)cc4)cc(-c4ccc5ccc6cccnc6c5n4)c3)n2)cc1.
What is the InChIKey of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
The InChIKey is NZYOEDDBFYSJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c1-3-10-35(11-4-1)46-52-47(36-12-5-2-6-13-36)54-48(53-46)40-28-38(31-17-19-32(20-18-31)41-26-37-14-7-8-16-42(37)50-30-41)27-39(29-40)43-24-23-34-22-21-33-15-9-25-49-44(33)45(34)51-43/h1-30H.
What are the key properties of 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline?
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline has a molecular weight of 690.81 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121384788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).