2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline

C55H38N4 — CID 165168280

About 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline

2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline (PubChem CID 165168280) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline
• PubChem CID: 165168280
• Molecular Formula: C55H38N4
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.31
• IUPAC Name: 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline
• SMILES: CC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc21
• InChI: InChI=1S/C55H38N4/c1-55(2)46-18-7-6-16-44(46)51-45(17-9-19-47(51)55)50-34-49(58-54(59-50)41-28-22-36(23-29-41)35-11-4-3-5-12-35)38-24-20-37(21-25-38)42-13-8-14-43(33-42)48-31-30-40-27-26-39-15-10-32-56-52(39)53(40)57-48/h3-34H,1-2H3
• InChIKey: HAXVKPCRGZIXFK-UHFFFAOYSA-N
• XLogP: 13.88
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	13.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline (CID 165168280) is 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline is CC1(C)c2ccccc2-c2c(-c3cc(-c4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)cc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc21.

What is the InChIKey of 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline?

The InChIKey is HAXVKPCRGZIXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N4/c1-55(2)46-18-7-6-16-44(46)51-45(17-9-19-47(51)55)50-34-49(58-54(59-50)41-28-22-36(23-29-41)35-11-4-3-5-12-35)38-24-20-37(21-25-38)42-13-8-14-43(33-42)48-31-30-40-27-26-39-15-10-32-56-52(39)53(40)57-48/h3-34H,1-2H3.

What are the key properties of 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline?

2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 754.94 g/mol, XLogP of 13.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[6-(9,9-dimethylfluoren-4-yl)-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 165168280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).