7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline

C46H28N4 — CID 139445812

About 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline

7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline (PubChem CID 139445812) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
• PubChem CID: 139445812
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5cc(-c6ccc7ccc(-c8ccccn8)nc7c6)ccc5c4)nc23)cc1
• InChI: InChI=1S/C46H28N4/c1-2-8-30(9-3-1)44-37-10-4-5-11-40(37)50-46-38(44)22-19-31-21-23-39(49-45(31)46)36-18-17-32-26-33(15-16-34(32)27-36)35-14-13-29-20-24-42(48-43(29)28-35)41-12-6-7-25-47-41/h1-28H
• InChIKey: ODRFNNBVUYTFIR-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.76
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline (CID 139445812) is 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline is c1ccc(-c2c3ccccc3nc3c2ccc2ccc(-c4ccc5cc(-c6ccc7ccc(-c8ccccn8)nc7c6)ccc5c4)nc23)cc1.

What is the InChIKey of 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

The InChIKey is ODRFNNBVUYTFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-8-30(9-3-1)44-37-10-4-5-11-40(37)50-46-38(44)22-19-31-21-23-39(49-45(31)46)36-18-17-32-26-33(15-16-34(32)27-36)35-14-13-29-20-24-42(48-43(29)28-35)41-12-6-7-25-47-41/h1-28H.

What are the key properties of 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline?

7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline has a molecular weight of 636.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-2-[6-(2-pyridin-2-ylquinolin-7-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).