4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

C50H32N2 — CID 167250433

IUPAC4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C50H32N2/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)47-32-48(52-50(51-47)37-16-5-2-6-17-37)43-29-30-44(42-22-12-11-21-41(42)43)49-40-20-10-8-18-38(40)31-46-39-19-9-7-15-35(39)27-28-45(46)49/h1-32H
InChIKeyFCFOROAOGRKZGR-UHFFFAOYSA-N
MW660.82 g/mol
LogP13.42
Rot. Bonds5

About 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 167250433) has the molecular formula C50H32N2 and a molecular weight of 660.82 g/mol. Its IUPAC name is 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID167250433
Molecular FormulaC50H32N2
Molecular Weight660.82 g/mol
Exact Mass660.26
IUPAC Name4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C50H32N2/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)47-32-48(52-50(51-47)37-16-5-2-6-17-37)43-29-30-44(42-22-12-11-21-41(42)43)49-40-20-10-8-18-38(40)31-46-39-19-9-7-15-35(39)27-28-45(46)49/h1-32H
InChIKeyFCFOROAOGRKZGR-UHFFFAOYSA-N
XLogP13.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.82
LogP ≤ 513.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(3-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 176632195
4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265026
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
2-[2-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277591
2-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-4-phenyl-6-(1-phenyl-7H-benzo[7]annulen-4-yl)pyrimidine
CID 176632667
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
2,4-diphenyl-6-[3-[1-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]phenyl]pyrimidine
CID 155416651
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 88557909

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 167250433) is 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)c5ccccc45)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is FCFOROAOGRKZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N2/c1-3-13-33(14-4-1)34-23-25-36(26-24-34)47-32-48(52-50(51-47)37-16-5-2-6-17-37)43-29-30-44(42-22-12-11-21-41(42)43)49-40-20-10-8-18-38(40)31-46-39-19-9-7-15-35(39)27-28-45(46)49/h1-32H.
What are the key properties of 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 660.82 g/mol, XLogP of 13.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167250433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).