7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline

C46H28N4 — CID 139445804

About 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline

7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline (PubChem CID 139445804) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline
• PubChem CID: 139445804
• Molecular Formula: C46H28N4
• Molecular Weight: 636.76 g/mol
• Exact Mass: 636.23
• IUPAC Name: 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc(-c2ccc3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccc9ccccc9c8)c8ccccc8nc7c6n5)cc4)cc3n2)nc1
• InChI: InChI=1S/C46H28N4/c1-2-8-34-27-36(19-14-29(34)7-1)44-37-9-3-4-10-40(37)50-46-38(44)23-20-33-22-24-39(49-45(33)46)31-15-12-30(13-16-31)35-18-17-32-21-25-42(48-43(32)28-35)41-11-5-6-26-47-41/h1-28H
• InChIKey: QFCZJQPIUHJHKG-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-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline (CID 139445804) is 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline is c1ccc(-c2ccc3ccc(-c4ccc(-c5ccc6ccc7c(-c8ccc9ccccc9c8)c8ccccc8nc7c6n5)cc4)cc3n2)nc1.

What is the InChIKey of 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline?

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

What are the key properties of 7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline?

7-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]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-naphthalen-2-yl-2-[4-(2-pyridin-2-ylquinolin-7-yl)phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).