2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine

C52H32N6 — CID 90362578

About 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine

2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine (PubChem CID 90362578) has the molecular formula C52H32N6 and a molecular weight of 740.87 g/mol. Its IUPAC name is 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine.

Molecular Properties

• Compound Name: 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine
• PubChem CID: 90362578
• Molecular Formula: C52H32N6
• Molecular Weight: 740.87 g/mol
• Exact Mass: 740.27
• IUPAC Name: 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine
• SMILES: c1ccc(-c2nc3ncccn3c2-c2ccc(-c3cc4ccc5cc(-c6ccc(-c7c(-c8ccccc8)nc8ncccn78)cc6)cc6ccc(c3)c4c56)cc2)cc1
• InChI: InChI=1S/C52H32N6/c1-3-9-35(10-4-1)47-49(57-27-7-25-53-51(57)55-47)37-17-13-33(14-18-37)43-29-39-21-23-41-31-44(32-42-24-22-40(30-43)45(39)46(41)42)34-15-19-38(20-16-34)50-48(36-11-5-2-6-12-36)56-52-54-26-8-28-58(50)52/h1-32H
• InChIKey: CMABCQAQDJCCEN-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 60.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.87
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine?

The IUPAC name of 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine (CID 90362578) is 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine.

What is the SMILES notation for 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine?

The canonical SMILES for 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine is c1ccc(-c2nc3ncccn3c2-c2ccc(-c3cc4ccc5cc(-c6ccc(-c7c(-c8ccccc8)nc8ncccn78)cc6)cc6ccc(c3)c4c56)cc2)cc1.

What is the InChIKey of 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine?

The InChIKey is CMABCQAQDJCCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N6/c1-3-9-35(10-4-1)47-49(57-27-7-25-53-51(57)55-47)37-17-13-33(14-18-37)43-29-39-21-23-41-31-44(32-42-24-22-40(30-43)45(39)46(41)42)34-15-19-38(20-16-34)50-48(36-11-5-2-6-12-36)56-52-54-26-8-28-58(50)52/h1-32H.

What are the key properties of 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine?

2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine has a molecular weight of 740.87 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-3-[4-[7-[4-(2-phenylimidazo[1,2-a]pyrimidin-3-yl)phenyl]pyren-2-yl]phenyl]imidazo[1,2-a]pyrimidine is sourced from PubChem (CID 90362578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).