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

C44H26N4 — CID 134559330

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

7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline (PubChem CID 134559330) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
• PubChem CID: 134559330
• Molecular Formula: C44H26N4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: 7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
• SMILES: c1ccc2c(-c3c4ccccc4nc4c3ccc3ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)nc34)cccc2c1
• InChI: InChI=1S/C44H26N4/c1-2-10-33-27(7-1)8-5-12-34(33)40-35-11-3-4-13-39(35)48-44-36(40)23-20-32-22-25-38(47-43(32)44)29-16-14-28(15-17-29)37-24-21-31-19-18-30-9-6-26-45-41(30)42(31)46-37/h1-26H
• InChIKey: YWVXWWVWADXFJU-UHFFFAOYSA-N
• XLogP: 11.19
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	11.19
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-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline (CID 134559330) is 7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline.

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

The canonical SMILES for 7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline is c1ccc2c(-c3c4ccccc4nc4c3ccc3ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)nc34)cccc2c1.

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

The InChIKey is YWVXWWVWADXFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-2-10-33-27(7-1)8-5-12-34(33)40-35-11-3-4-13-39(35)48-44-36(40)23-20-32-22-25-38(47-43(32)44)29-16-14-28(15-17-29)37-24-21-31-19-18-30-9-6-26-45-41(30)42(31)46-37/h1-26H.

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

7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 610.72 g/mol, XLogP of 11.19, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-naphthalen-1-yl-2-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).