1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine

C42H26N6 — CID 129208790

About 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine

1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine (PubChem CID 129208790) has the molecular formula C42H26N6 and a molecular weight of 614.71 g/mol. Its IUPAC name is 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine.

Molecular Properties

• Compound Name: 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine
• PubChem CID: 129208790
• Molecular Formula: C42H26N6
• Molecular Weight: 614.71 g/mol
• Exact Mass: 614.22
• IUPAC Name: 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine
• SMILES: [H]/N=C(\C=N\[H])c1ccc2cc(-c3ccc4nc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)c6ccccc56)ccc4c3)ccc2n1
• InChI: InChI=1S/C42H26N6/c43-24-35(44)40-20-13-30-23-28(11-17-37(30)47-40)27-10-16-36-29(22-27)12-19-38(46-36)33-14-15-34(32-6-2-1-5-31(32)33)39-18-9-26-8-7-25-4-3-21-45-41(25)42(26)48-39/h1-24,43-44H/b43-24+,44-35+
• InChIKey: ZSXNNGHYQBXHLV-YMUUQHSZSA-N
• XLogP: 10.05
• TPSA: 99.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.71
LogP ≤ 5	10.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine?

The IUPAC name of 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine (CID 129208790) is 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine.

What is the SMILES notation for 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine?

The canonical SMILES for 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine is [H]/N=C(\C=N\[H])c1ccc2cc(-c3ccc4nc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)c6ccccc56)ccc4c3)ccc2n1.

What is the InChIKey of 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine?

The InChIKey is ZSXNNGHYQBXHLV-YMUUQHSZSA-N. The full InChI is InChI=1S/C42H26N6/c43-24-35(44)40-20-13-30-23-28(11-17-37(30)47-40)27-10-16-36-29(22-27)12-19-38(46-36)33-14-15-34(32-6-2-1-5-31(32)33)39-18-9-26-8-7-25-4-3-21-45-41(25)42(26)48-39/h1-24,43-44H/b43-24+,44-35+.

What are the key properties of 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine?

1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine has a molecular weight of 614.71 g/mol, XLogP of 10.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[4-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]quinolin-6-yl]quinolin-2-yl]ethane-1,2-diimine is sourced from PubChem (CID 129208790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).