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

C54H32N4 — CID 164780738

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

2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (PubChem CID 164780738) has the molecular formula C54H32N4 and a molecular weight of 736.88 g/mol. Its IUPAC name is 2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164780738
• Molecular Formula: C54H32N4
• Molecular Weight: 736.88 g/mol
• Exact Mass: 736.26
• IUPAC Name: 2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc(-c6ccc7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)nc7c6)cc5n4)cc3)nc12
• InChI: InChI=1S/C54H32N4/c1-2-9-44-42(7-1)43-8-3-4-10-45(43)47-30-41(21-25-46(44)47)50-27-23-36-16-20-40(32-52(36)57-50)39-19-15-35-22-26-48(56-51(35)31-39)33-11-13-34(14-12-33)49-28-24-38-18-17-37-6-5-29-55-53(37)54(38)58-49/h1-32H
• InChIKey: PRCBQYQOAHNQEE-UHFFFAOYSA-N
• XLogP: 14.01
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.88
LogP ≤ 5	14.01
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-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline (CID 164780738) is 2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc(-c6ccc7ccc(-c8ccc9c%10ccccc%10c%10ccccc%10c9c8)nc7c6)cc5n4)cc3)nc12.

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

The InChIKey is PRCBQYQOAHNQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4/c1-2-9-44-42(7-1)43-8-3-4-10-45(43)47-30-41(21-25-46(44)47)50-27-23-36-16-20-40(32-52(36)57-50)39-19-15-35-22-26-48(56-51(35)31-39)33-11-13-34(14-12-33)49-28-24-38-18-17-37-6-5-29-55-53(37)54(38)58-49/h1-32H.

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

2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline has a molecular weight of 736.88 g/mol, XLogP of 14.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164780738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).