3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol

C53H33N3O — CID 170926594

IUPAC3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol
SMILESOc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4c4ccccc34)n2)c1-c1ccccc1
InChIInChI=1S/C53H33N3O/c57-49-32-39(46-29-36-18-6-8-20-40(36)42-22-10-12-24-44(42)46)31-48(50(49)34-15-2-1-3-16-34)53-55-51(38-27-26-33-14-4-5-17-35(33)28-38)54-52(56-53)47-30-37-19-7-9-21-41(37)43-23-11-13-25-45(43)47/h1-32,57H
InChIKeyZJCCGLWJLWWORN-UHFFFAOYSA-N
MW727.87 g/mol
LogP13.68
Rot. Bonds5

About 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol

3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol (PubChem CID 170926594) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol.

Molecular Properties

Compound Name3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol
PubChem CID170926594
Molecular FormulaC53H33N3O
Molecular Weight727.87 g/mol
Exact Mass727.26
IUPAC Name3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol
SMILESOc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4c4ccccc34)n2)c1-c1ccccc1
InChIInChI=1S/C53H33N3O/c57-49-32-39(46-29-36-18-6-8-20-40(36)42-22-10-12-24-44(42)46)31-48(50(49)34-15-2-1-3-16-34)53-55-51(38-27-26-33-14-4-5-17-35(33)28-38)54-52(56-53)47-30-37-19-7-9-21-41(37)43-23-11-13-25-45(43)47/h1-32,57H
InChIKeyZJCCGLWJLWWORN-UHFFFAOYSA-N
XLogP13.68
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenyl-5-(7-phenylnaphthalen-2-yl)phenol
CID 170927130
5-dibenzofuran-2-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol
CID 170927359
5-dibenzofuran-1-yl-3-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol
CID 170927173
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
5-dibenzofuran-4-yl-3-(4-phenanthren-2-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenol
CID 170926542
2-naphthalen-2-yl-4-(3-phenanthren-2-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 164981738
2-naphthalen-2-yl-4-(3-phenanthren-9-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 158931089
2-(3-chrysen-3-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-(6-chrysen-3-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 167700070
2-naphthalen-2-yl-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 121287323
2-naphthalen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-phenanthren-9-yl-1,3,5-triazine;2-(3-phenanthren-9-ylnaphthalen-1-yl)-4,6-diphenyl-1,3,5-triazine;2-phenanthren-9-yl-4-[4-(9-phenylfluoren-9-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 164949541
2-chrysen-2-yl-4-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170131359

Frequently Asked Questions

What is the IUPAC name of 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol?
The IUPAC name of 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol (CID 170926594) is 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol.
What is the SMILES notation for 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol?
The canonical SMILES for 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol is Oc1cc(-c2cc3ccccc3c3ccccc23)cc(-c2nc(-c3ccc4ccccc4c3)nc(-c3cc4ccccc4c4ccccc34)n2)c1-c1ccccc1.
What is the InChIKey of 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol?
The InChIKey is ZJCCGLWJLWWORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c57-49-32-39(46-29-36-18-6-8-20-40(36)42-22-10-12-24-44(42)46)31-48(50(49)34-15-2-1-3-16-34)53-55-51(38-27-26-33-14-4-5-17-35(33)28-38)54-52(56-53)47-30-37-19-7-9-21-41(37)43-23-11-13-25-45(43)47/h1-32,57H.
What are the key properties of 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol?
3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol has a molecular weight of 727.87 g/mol, XLogP of 13.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-naphthalen-2-yl-6-phenanthren-9-yl-1,3,5-triazin-2-yl)-5-phenanthren-9-yl-2-phenylphenol is sourced from PubChem (CID 170926594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).