5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile

C45H25N5 — CID 137472831

About 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile

5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile (PubChem CID 137472831) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile
• PubChem CID: 137472831
• Molecular Formula: C45H25N5
• Molecular Weight: 635.73 g/mol
• Exact Mass: 635.21
• IUPAC Name: 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile
• SMILES: N#Cc1ccc2cc3cc(-c4ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5ccccc45)c4cccnc4c3nc2c1
• InChI: InChI=1S/C45H25N5/c46-26-27-9-10-32-24-33-25-39(38-8-4-22-48-45(38)44(33)50-41(32)23-27)37-19-18-34(35-6-1-2-7-36(35)37)28-11-13-29(14-12-28)40-20-17-31-16-15-30-5-3-21-47-42(30)43(31)49-40/h1-25H
• InChIKey: IFRGXRDCANXKBO-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 75.35 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.73
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile?

The IUPAC name of 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile (CID 137472831) is 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile.

What is the SMILES notation for 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile?

The canonical SMILES for 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile is N#Cc1ccc2cc3cc(-c4ccc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)cc5)c5ccccc45)c4cccnc4c3nc2c1.

What is the InChIKey of 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile?

The InChIKey is IFRGXRDCANXKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c46-26-27-9-10-32-24-33-25-39(38-8-4-22-48-45(38)44(33)50-41(32)23-27)37-19-18-34(35-6-1-2-7-36(35)37)28-11-13-29(14-12-28)40-20-17-31-16-15-30-5-3-21-47-42(30)43(31)49-40/h1-25H.

What are the key properties of 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile?

5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile has a molecular weight of 635.73 g/mol, XLogP of 11.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]benzo[b][1,10]phenanthroline-10-carbonitrile is sourced from PubChem (CID 137472831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).