5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline

C59H37N7 — CID 122416073

IUPAC5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6nccnc56)cc4)nc(-c4cc(-c5cccc(-c6ncccn6)c5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C59H37N7/c1-2-12-38(13-3-1)41-15-8-18-45(32-41)58-64-57(40-26-24-39(25-27-40)50-22-10-23-54-55(50)61-31-30-60-54)65-59(66-58)48-35-46(42-16-9-17-44(33-42)56-62-28-11-29-63-56)34-47(36-48)53-37-43-14-4-5-19-49(43)51-20-6-7-21-52(51)53/h1-37H
InChIKeyDAAQFJJQEGJDER-UHFFFAOYSA-N
MW843.99 g/mol
LogP14.25
Rot. Bonds8

About 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline

5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline (PubChem CID 122416073) has the molecular formula C59H37N7 and a molecular weight of 843.99 g/mol. Its IUPAC name is 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline.

Molecular Properties

Compound Name5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline
PubChem CID122416073
Molecular FormulaC59H37N7
Molecular Weight843.99 g/mol
Exact Mass843.31
IUPAC Name5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline
SMILESc1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6nccnc56)cc4)nc(-c4cc(-c5cccc(-c6ncccn6)c5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)cc1
InChIInChI=1S/C59H37N7/c1-2-12-38(13-3-1)41-15-8-18-45(32-41)58-64-57(40-26-24-39(25-27-40)50-22-10-23-54-55(50)61-31-30-60-54)65-59(66-58)48-35-46(42-16-9-17-44(33-42)56-62-28-11-29-63-56)34-47(36-48)53-37-43-14-4-5-19-49(43)51-20-6-7-21-52(51)53/h1-37H
InChIKeyDAAQFJJQEGJDER-UHFFFAOYSA-N
XLogP14.25
TPSA90.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.99
LogP ≤ 514.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-phenanthren-9-yl-5-(4-pyrimidin-2-ylphenyl)phenyl]-4,6-diphenylpyrimidine
CID 122416031
8-[3-(4-phenanthren-9-ylphenyl)-5-quinolin-8-ylphenyl]quinoline
CID 171422431
methane;2-[3-[4-(2-methyl-3-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 158307635
5-[4-[3,5-di(phenanthren-9-yl)phenyl]-6-quinolin-5-yl-1,3,5-triazin-2-yl]quinoline
CID 146926587
5-[3-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]quinoline
CID 154949982
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
8-[4-[4,6-di(phenanthren-9-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 58322534
6-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[h]quinoline
CID 152931593
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-(3-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 146586993
5-[3-[4,6-bis[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,3,5-triazin-2-yl]-5-(1,10-phenanthrolin-5-yl)phenyl]-1,10-phenanthroline
CID 153466323
7-[4-[4-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[h]quinoline
CID 152912532
2,4-diphenyl-6-[3-(4-pyrimidin-2-ylphenyl)phenyl]-1,3,5-triazine
CID 130184133

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline?
The IUPAC name of 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline (CID 122416073) is 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline.
What is the SMILES notation for 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline?
The canonical SMILES for 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline is c1ccc(-c2cccc(-c3nc(-c4ccc(-c5cccc6nccnc56)cc4)nc(-c4cc(-c5cccc(-c6ncccn6)c5)cc(-c5cc6ccccc6c6ccccc56)c4)n3)c2)cc1.
What is the InChIKey of 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline?
The InChIKey is DAAQFJJQEGJDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H37N7/c1-2-12-38(13-3-1)41-15-8-18-45(32-41)58-64-57(40-26-24-39(25-27-40)50-22-10-23-54-55(50)61-31-30-60-54)65-59(66-58)48-35-46(42-16-9-17-44(33-42)56-62-28-11-29-63-56)34-47(36-48)53-37-43-14-4-5-19-49(43)51-20-6-7-21-52(51)53/h1-37H.
What are the key properties of 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline?
5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline has a molecular weight of 843.99 g/mol, XLogP of 14.25, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[3-phenanthren-9-yl-5-(3-pyrimidin-2-ylphenyl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]quinoxaline is sourced from PubChem (CID 122416073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).