2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

C45H27N5 — CID 155023293

About 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline

2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 155023293) has the molecular formula C45H27N5 and a molecular weight of 637.75 g/mol. Its IUPAC name is 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 155023293
• Molecular Formula: C45H27N5
• Molecular Weight: 637.75 g/mol
• Exact Mass: 637.23
• IUPAC Name: 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cc(-c2ccc3ccc(-c4ccc5nc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)ccc5c4)cc3n2)c2cnccc2c1
• InChI: InChI=1S/C45H27N5/c1-3-28-22-24-46-27-38(28)37(5-1)42-21-14-31-10-13-35(26-43(31)49-42)34-16-19-41-36(25-34)17-20-39(48-41)29-6-8-30(9-7-29)40-18-15-33-12-11-32-4-2-23-47-44(32)45(33)50-40/h1-27H
• InChIKey: AEQOYARMNSNIPN-UHFFFAOYSA-N
• XLogP: 11.10
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.75
LogP ≤ 5	11.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 155023293) is 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The canonical SMILES for 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1cc(-c2ccc3ccc(-c4ccc5nc(-c6ccc(-c7ccc8ccc9cccnc9c8n7)cc6)ccc5c4)cc3n2)c2cnccc2c1.

What is the InChIKey of 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The InChIKey is AEQOYARMNSNIPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H27N5/c1-3-28-22-24-46-27-38(28)37(5-1)42-21-14-31-10-13-35(26-43(31)49-42)34-16-19-41-36(25-34)17-20-39(48-41)29-6-8-30(9-7-29)40-18-15-33-12-11-32-4-2-23-47-44(32)45(33)50-40/h1-27H.

What are the key properties of 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 637.75 g/mol, XLogP of 11.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-(2-isoquinolin-8-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 155023293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).