6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline

C53H33N3 — CID 154599222

About 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline

6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline (PubChem CID 154599222) has the molecular formula C53H33N3 and a molecular weight of 711.87 g/mol. Its IUPAC name is 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline.

Molecular Properties

• Compound Name: 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline
• PubChem CID: 154599222
• Molecular Formula: C53H33N3
• Molecular Weight: 711.87 g/mol
• Exact Mass: 711.27
• IUPAC Name: 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline
• SMILES: c1ccc2cc3cc(-c4ccc(-c5cc(-c6ccc(-c7ccc8cc9ccccc9cc8c7)cc6)nc(-c6ccc7ncccc7c6)n5)cc4)ccc3cc2c1
• InChI: InChI=1S/C53H33N3/c1-3-8-40-28-48-30-42(19-21-44(48)26-38(40)6-1)34-11-15-36(16-12-34)51-33-52(56-53(55-51)47-23-24-50-46(32-47)10-5-25-54-50)37-17-13-35(14-18-37)43-20-22-45-27-39-7-2-4-9-41(39)29-49(45)31-43/h1-33H
• InChIKey: XBQUUSJYFQCZOU-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.87
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline?

The IUPAC name of 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline (CID 154599222) is 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline.

What is the SMILES notation for 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline?

The canonical SMILES for 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline is c1ccc2cc3cc(-c4ccc(-c5cc(-c6ccc(-c7ccc8cc9ccccc9cc8c7)cc6)nc(-c6ccc7ncccc7c6)n5)cc4)ccc3cc2c1.

What is the InChIKey of 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline?

The InChIKey is XBQUUSJYFQCZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3/c1-3-8-40-28-48-30-42(19-21-44(48)26-38(40)6-1)34-11-15-36(16-12-34)51-33-52(56-53(55-51)47-23-24-50-46(32-47)10-5-25-54-50)37-17-13-35(14-18-37)43-20-22-45-27-39-7-2-4-9-41(39)29-49(45)31-43/h1-33H.

What are the key properties of 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline?

6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline has a molecular weight of 711.87 g/mol, XLogP of 13.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4,6-bis(4-anthracen-2-ylphenyl)pyrimidin-2-yl]quinoline is sourced from PubChem (CID 154599222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).