2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine

C42H26N2 — CID 88869029

IUPAC2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
SMILESc1cnc(-c2c3ccccc3c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)c3ccccc23)nc1
InChIInChI=1S/C42H26N2/c1-2-10-30-26-39-31(25-29(30)9-1)21-22-34-32(15-7-16-33(34)39)27-17-19-28(20-18-27)40-35-11-3-5-13-37(35)41(42-43-23-8-24-44-42)38-14-6-4-12-36(38)40/h1-26H
InChIKeyYZJYZUSLQMEKPE-UHFFFAOYSA-N
MW558.68 g/mol
LogP11.24
Rot. Bonds3

About 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine

2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine (PubChem CID 88869029) has the molecular formula C42H26N2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine.

Molecular Properties

Compound Name2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
PubChem CID88869029
Molecular FormulaC42H26N2
Molecular Weight558.68 g/mol
Exact Mass558.21
IUPAC Name2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine
SMILESc1cnc(-c2c3ccccc3c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)c3ccccc23)nc1
InChIInChI=1S/C42H26N2/c1-2-10-30-26-39-31(25-29(30)9-1)21-22-34-32(15-7-16-33(34)39)27-17-19-28(20-18-27)40-35-11-3-5-13-37(35)41(42-43-23-8-24-44-42)38-14-6-4-12-36(38)40/h1-26H
InChIKeyYZJYZUSLQMEKPE-UHFFFAOYSA-N
XLogP11.24
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.68
LogP ≤ 511.24
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'}

Analyze 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine 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

4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541
2-benzo[a]anthracen-4-yl-4-phenyl-6-(3-phenyl-10-pyrimidin-2-ylanthracen-9-yl)-1,3,5-triazine
CID 88869032
7-benzo[a]anthracen-4-yl-4-[4-(7-benzo[a]anthracen-4-ylbenzo[a]anthracen-4-yl)phenyl]benzo[a]anthracene
CID 59412613
4-(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 59412708
2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-5-pyridin-3-ylpyrimidine
CID 88897371
4-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzo[a]anthracene
CID 140593081
4-[9-naphthalen-2-yl-10-(3-naphthalen-2-ylphenyl)anthracen-2-yl]benzo[a]anthracene
CID 156676923
2-(10-benzo[a]anthracen-4-ylanthracen-9-yl)-4,6-dipyridin-3-ylpyrimidine
CID 88897364
9-[9-(4-benzo[a]anthracen-4-ylphenyl)-6-carbazol-9-yl-10-phenylanthracen-2-yl]carbazole
CID 88868882
4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzo[a]anthracene
CID 140593089
4,11-bis(10-phenylanthracen-9-yl)benzo[a]anthracene
CID 123941772
4-[10-[3-(3,4,5-triphenylphenyl)phenyl]anthracen-9-yl]benzo[a]anthracene
CID 123540167

Frequently Asked Questions

What is the IUPAC name of 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine?
The IUPAC name of 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine (CID 88869029) is 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine.
What is the SMILES notation for 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine?
The canonical SMILES for 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine is c1cnc(-c2c3ccccc3c(-c3ccc(-c4cccc5c4ccc4cc6ccccc6cc45)cc3)c3ccccc23)nc1.
What is the InChIKey of 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine?
The InChIKey is YZJYZUSLQMEKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2/c1-2-10-30-26-39-31(25-29(30)9-1)21-22-34-32(15-7-16-33(34)39)27-17-19-28(20-18-27)40-35-11-3-5-13-37(35)41(42-43-23-8-24-44-42)38-14-6-4-12-36(38)40/h1-26H.
What are the key properties of 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine?
2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine has a molecular weight of 558.68 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(4-benzo[a]anthracen-4-ylphenyl)anthracen-9-yl]pyrimidine is sourced from PubChem (CID 88869029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).