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

C40H26N2 — CID 167249851

IUPAC4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4c5ccccc5cc5c4ccc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C40H26N2/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)37-26-38(42-40(41-37)31-14-5-2-6-15-31)39-34-18-10-8-16-32(34)25-36-33-17-9-7-13-29(33)23-24-35(36)39/h1-26H
InChIKeyMGPSZFGOIVLZQC-UHFFFAOYSA-N
MW534.66 g/mol
LogP10.60
Rot. Bonds4

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

4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 167249851) has the molecular formula C40H26N2 and a molecular weight of 534.66 g/mol. Its IUPAC name is 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID167249851
Molecular FormulaC40H26N2
Molecular Weight534.66 g/mol
Exact Mass534.21
IUPAC Name4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4c5ccccc5cc5c4ccc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1
InChIInChI=1S/C40H26N2/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)37-26-38(42-40(41-37)31-14-5-2-6-15-31)39-34-18-10-8-16-32(34)25-36-33-17-9-7-13-29(33)23-24-35(36)39/h1-26H
InChIKeyMGPSZFGOIVLZQC-UHFFFAOYSA-N
XLogP10.60
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.66
LogP ≤ 510.60
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-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
4-anthracen-9-yl-6-[4-[4-(6-anthracen-9-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-2-phenylpyrimidine
CID 88557909
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
4-[4-(4-benzo[a]anthracen-7-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 130265026
5-[4-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507405
4-benzo[a]anthracen-7-yl-6-(3-dibenzofuran-2-yl-5-phenylphenyl)-2-phenylpyrimidine
CID 167250398
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209
2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
CID 167252757
4-anthracen-9-yl-2-[4-[4-(4-anthracen-9-yl-6-naphthalen-2-ylpyrimidin-2-yl)phenyl]phenyl]-6-naphthalen-2-ylpyrimidine
CID 88557833
5-[3-(6-benzo[a]anthracen-7-yl-2-phenylpyrimidin-4-yl)phenyl]-1,3-dimethylbenzimidazol-2-one
CID 172507767

Frequently Asked Questions

What is the IUPAC name of 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 167249851) is 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4c5ccccc5cc5c4ccc4ccccc45)nc(-c4ccccc4)n3)cc2)cc1.
What is the InChIKey of 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is MGPSZFGOIVLZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N2/c1-3-11-27(12-4-1)28-19-21-30(22-20-28)37-26-38(42-40(41-37)31-14-5-2-6-15-31)39-34-18-10-8-16-32(34)25-36-33-17-9-7-13-29(33)23-24-35(36)39/h1-26H.
What are the key properties of 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 534.66 g/mol, XLogP of 10.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 167249851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).