2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine

C48H30N6 — CID 122416046

IUPAC2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(-c5ncccn5)cn4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C48H30N6/c1-2-12-32(13-3-1)46-52-47(35-20-19-31-11-4-5-14-33(31)25-35)54-48(53-46)39-27-37(43-29-34-15-6-7-16-40(34)41-17-8-9-18-42(41)43)26-38(28-39)44-22-21-36(30-51-44)45-49-23-10-24-50-45/h1-30H
InChIKeyJKPQIXPETAGLCW-UHFFFAOYSA-N
MW690.81 g/mol
LogP11.52
Rot. Bonds6

About 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine

2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 122416046) has the molecular formula C48H30N6 and a molecular weight of 690.81 g/mol. Its IUPAC name is 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
PubChem CID122416046
Molecular FormulaC48H30N6
Molecular Weight690.81 g/mol
Exact Mass690.25
IUPAC Name2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3cc(-c4ccc(-c5ncccn5)cn4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4ccccc4c3)n2)cc1
InChIInChI=1S/C48H30N6/c1-2-12-32(13-3-1)46-52-47(35-20-19-31-11-4-5-14-33(31)25-35)54-48(53-46)39-27-37(43-29-34-15-6-7-16-40(34)41-17-8-9-18-42(41)43)26-38(28-39)44-22-21-36(30-51-44)45-49-23-10-24-50-45/h1-30H
InChIKeyJKPQIXPETAGLCW-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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Related Compounds

2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
5-[3-(4-naphthalen-2-yl-6-phenyl-1,3,5-triazin-2-yl)-5-pyridin-2-ylphenyl]-1,10-phenanthroline
CID 158941030
2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
2-[3,5-di(phenanthren-9-yl)phenyl]-4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466231
2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]-1,10-phenanthroline
CID 142752631
2,4-diphenyl-6-(6-picen-2-yl-3-pyridinyl)-1,3,5-triazine
CID 167087639
2-[3-phenanthren-2-yl-5-(4-pyridin-4-ylphenyl)phenyl]-4-(6-phenyl-3-pyridinyl)-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 122416054
2-[3,5-bis(4-pyrimidin-2-ylphenyl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine
CID 58382639
2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 140703499
2-naphthalen-2-yl-4-(4-naphthalen-2-ylnaphthalen-2-yl)-6-(3-naphthalen-2-ylphenyl)-1,3,5-triazine
CID 176587633
2-phenanthren-9-yl-4-phenyl-6-(6-phenylnaphthalen-2-yl)-1,3,5-triazine
CID 164950287
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine?
The IUPAC name of 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine (CID 122416046) is 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cc(-c4ccc(-c5ncccn5)cn4)cc(-c4cc5ccccc5c5ccccc45)c3)nc(-c3ccc4ccccc4c3)n2)cc1.
What is the InChIKey of 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine?
The InChIKey is JKPQIXPETAGLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N6/c1-2-12-32(13-3-1)46-52-47(35-20-19-31-11-4-5-14-33(31)25-35)54-48(53-46)39-27-37(43-29-34-15-6-7-16-40(34)41-17-8-9-18-42(41)43)26-38(28-39)44-22-21-36(30-51-44)45-49-23-10-24-50-45/h1-30H.
What are the key properties of 2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine?
2-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine 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-naphthalen-2-yl-4-[3-phenanthren-9-yl-5-(5-pyrimidin-2-yl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 122416046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).