2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine

C51H31N5 — CID 88869032

IUPAC2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3c(-c4nc(-c5ccccc5)nc(-c5cccc6c5ccc5cc7ccccc7cc56)n4)c4ccccc4c(-c4ncccn4)c3c2)cc1
InChIInChI=1S/C51H31N5/c1-3-13-32(14-4-1)36-23-26-42-45(31-36)47(50-52-27-12-28-53-50)41-20-10-9-19-40(41)46(42)51-55-48(33-15-5-2-6-16-33)54-49(56-51)43-22-11-21-38-39(43)25-24-37-29-34-17-7-8-18-35(34)30-44(37)38/h1-31H
InChIKeyPURKAHRBMLLUIL-UHFFFAOYSA-N
MW713.84 g/mol
LogP12.76
Rot. Bonds5

About 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine

2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine (PubChem CID 88869032) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine
PubChem CID88869032
Molecular FormulaC51H31N5
Molecular Weight713.84 g/mol
Exact Mass713.26
IUPAC Name2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine
SMILESc1ccc(-c2ccc3c(-c4nc(-c5ccccc5)nc(-c5cccc6c5ccc5cc7ccccc7cc56)n4)c4ccccc4c(-c4ncccn4)c3c2)cc1
InChIInChI=1S/C51H31N5/c1-3-13-32(14-4-1)36-23-26-42-45(31-36)47(50-52-27-12-28-53-50)41-20-10-9-19-40(41)46(42)51-55-48(33-15-5-2-6-16-33)54-49(56-51)43-22-11-21-38-39(43)25-24-37-29-34-17-7-8-18-35(34)30-44(37)38/h1-31H
InChIKeyPURKAHRBMLLUIL-UHFFFAOYSA-N
XLogP12.76
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.84
LogP ≤ 512.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
CID 88869029
2-(4-benzo[a]anthracen-4-ylphenyl)-4,6-diphenyl-1,3,5-triazine;2-(9,10-diphenylanthracen-2-yl)-4,6-diphenyl-1,3,5-triazine;2-[4-(9,10-diphenylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2-(7,12-diphenylbenzo[a]anthracen-4-yl)-4,6-diphenyl-1,3,5-triazine;2-[4-(7,12-diphenylbenzo[a]anthracen-4-yl)phenyl]-4,6-diphenyl-1,3,5-triazine;2,4-diphenyl-6-[4-(7-phenylbenzo[a]anthracen-4-yl)phenyl]-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,10-dinaphthalen-2-ylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine;2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,10-diphenylanthracen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 158150209
4-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)benzo[a]anthracene
CID 122368009
2-[2-phenyl-10-(4-pyren-1-ylnaphthalen-1-yl)anthracen-9-yl]pyrimidine
CID 88869011
2-[2,6-diphenyl-10-(4-triphenylen-2-ylphenyl)anthracen-9-yl]pyrimidine
CID 88868953
2,4-di(phenanthren-1-yl)-6-[3-(6-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 171598281
2-naphthalen-1-yl-4-(4-phenylphenyl)-6-(3-pyrimidin-2-ylphenyl)-1,3,5-triazine
CID 146586993
2-naphthalen-1-yl-4-(7-naphthalen-2-ylnaphthalen-1-yl)-6-(6-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 176588060
2-phenanthren-1-yl-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(3-phenylphenyl)-1,3,5-triazine
CID 171598360
2-[4-(9-naphthalen-1-yl-10-naphthalen-2-ylanthracen-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58233412
2-(5-naphthalen-2-ylnaphthalen-1-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 176588131
2,4-diphenyl-6-[10-(9-phenylphenanthren-3-yl)anthracen-9-yl]-1,3,5-triazine
CID 126667576

Frequently Asked Questions

What is the IUPAC name of 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine?
The IUPAC name of 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine (CID 88869032) is 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine.
What is the SMILES notation for 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine?
The canonical SMILES for 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine is c1ccc(-c2ccc3c(-c4nc(-c5ccccc5)nc(-c5cccc6c5ccc5cc7ccccc7cc56)n4)c4ccccc4c(-c4ncccn4)c3c2)cc1.
What is the InChIKey of 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine?
The InChIKey is PURKAHRBMLLUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-3-13-32(14-4-1)36-23-26-42-45(31-36)47(50-52-27-12-28-53-50)41-20-10-9-19-40(41)46(42)51-55-48(33-15-5-2-6-16-33)54-49(56-51)43-22-11-21-38-39(43)25-24-37-29-34-17-7-8-18-35(34)30-44(37)38/h1-31H.
What are the key properties of 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine?
2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine has a molecular weight of 713.84 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine is sourced from PubChem (CID 88869032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).