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

C50H30N6 — CID 164779413

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

2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline (PubChem CID 164779413) has the molecular formula C50H30N6 and a molecular weight of 714.83 g/mol. Its IUPAC name is 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline
• PubChem CID: 164779413
• Molecular Formula: C50H30N6
• Molecular Weight: 714.83 g/mol
• Exact Mass: 714.25
• IUPAC Name: 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline
• SMILES: c1cnc(-c2ccc3ccc(-c4ccc5ccc(-c6ccc(-c7ccc8ccc9ccc(-c%10ccc%11ccccc%11c%10)nc9c8n7)cc6)cc5n4)cc3n2)nc1
• InChI: InChI=1S/C50H30N6/c1-2-5-38-28-40(16-8-31(38)4-1)44-24-21-37-14-13-36-20-23-42(55-48(36)49(37)56-44)33-9-6-32(7-10-33)39-15-11-34-18-22-43(53-46(34)29-39)41-17-12-35-19-25-45(54-47(35)30-41)50-51-26-3-27-52-50/h1-30H
• InChIKey: OETYJRCRFCAAKQ-UHFFFAOYSA-N
• XLogP: 12.16
• TPSA: 77.34 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.83
LogP ≤ 5	12.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline?

The IUPAC name of 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline (CID 164779413) is 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline.

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

The canonical SMILES for 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline is c1cnc(-c2ccc3ccc(-c4ccc5ccc(-c6ccc(-c7ccc8ccc9ccc(-c%10ccc%11ccccc%11c%10)nc9c8n7)cc6)cc5n4)cc3n2)nc1.

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

The InChIKey is OETYJRCRFCAAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N6/c1-2-5-38-28-40(16-8-31(38)4-1)44-24-21-37-14-13-36-20-23-42(55-48(36)49(37)56-44)33-9-6-32(7-10-33)39-15-11-34-18-22-43(53-46(34)29-39)41-17-12-35-19-25-45(54-47(35)30-41)50-51-26-3-27-52-50/h1-30H.

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

2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline has a molecular weight of 714.83 g/mol, XLogP of 12.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-naphthalen-2-yl-9-[4-[2-(2-pyrimidin-2-ylquinolin-7-yl)quinolin-7-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 164779413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).