2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline

C51H31N5 — CID 164780625

About 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline

2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 164780625) has the molecular formula C51H31N5 and a molecular weight of 713.84 g/mol. Its IUPAC name is 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 164780625
• Molecular Formula: C51H31N5
• Molecular Weight: 713.84 g/mol
• Exact Mass: 713.26
• IUPAC Name: 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline
• SMILES: c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc(-c8ccc9ccc(-c%10cncc%11ccccc%10%11)nc9c8)cc7n6)cc5)nc4c3n2)cc1
• InChI: InChI=1S/C51H31N5/c1-2-6-32(7-3-1)45-25-22-37-16-17-38-23-26-46(56-51(38)50(37)55-45)34-12-10-33(11-13-34)44-24-20-35-14-18-39(28-48(35)53-44)40-19-15-36-21-27-47(54-49(36)29-40)43-31-52-30-41-8-4-5-9-42(41)43/h1-31H
• InChIKey: UFGKZWBWKNBOPH-UHFFFAOYSA-N
• XLogP: 12.76
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.84
LogP ≤ 5	12.76
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-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline (CID 164780625) is 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline is c1ccc(-c2ccc3ccc4ccc(-c5ccc(-c6ccc7ccc(-c8ccc9ccc(-c%10cncc%11ccccc%10%11)nc9c8)cc7n6)cc5)nc4c3n2)cc1.

What is the InChIKey of 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline?

The InChIKey is UFGKZWBWKNBOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N5/c1-2-6-32(7-3-1)45-25-22-37-16-17-38-23-26-46(56-51(38)50(37)55-45)34-12-10-33(11-13-34)44-24-20-35-14-18-39(28-48(35)53-44)40-19-15-36-21-27-47(54-49(36)29-40)43-31-52-30-41-8-4-5-9-42(41)43/h1-31H.

What are the key properties of 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline?

2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 713.84 g/mol, XLogP of 12.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-isoquinolin-4-ylquinolin-7-yl)quinolin-2-yl]phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 164780625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).