4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile

C39H22FN3 — CID 137472733

About 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile

4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile (PubChem CID 137472733) has the molecular formula C39H22FN3 and a molecular weight of 551.62 g/mol. Its IUPAC name is 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile
• PubChem CID: 137472733
• Molecular Formula: C39H22FN3
• Molecular Weight: 551.62 g/mol
• Exact Mass: 551.18
• IUPAC Name: 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile
• SMILES: N#Cc1ccc(-c2ccc(-c3ccc(-c4cc5cc6ccc(F)cc6nc5c5ncccc45)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C39H22FN3/c40-30-16-15-28-20-29-21-36(35-6-3-19-42-39(35)38(29)43-37(28)22-30)27-13-11-26(12-14-27)32-18-17-31(33-4-1-2-5-34(32)33)25-9-7-24(23-41)8-10-25/h1-22H
• InChIKey: MNBFIGONYXZRBF-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 49.57 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.62
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile?

The IUPAC name of 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile (CID 137472733) is 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile.

What is the SMILES notation for 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile?

The canonical SMILES for 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4cc5cc6ccc(F)cc6nc5c5ncccc45)cc3)c3ccccc23)cc1.

What is the InChIKey of 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile?

The InChIKey is MNBFIGONYXZRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H22FN3/c40-30-16-15-28-20-29-21-36(35-6-3-19-42-39(35)38(29)43-37(28)22-30)27-13-11-26(12-14-27)32-18-17-31(33-4-1-2-5-34(32)33)25-9-7-24(23-41)8-10-25/h1-22H.

What are the key properties of 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile?

4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile has a molecular weight of 551.62 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(10-fluorobenzo[b][1,10]phenanthrolin-5-yl)phenyl]naphthalen-1-yl]benzonitrile is sourced from PubChem (CID 137472733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).