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

C39H23N5 — CID 139445594

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

2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline (PubChem CID 139445594) has the molecular formula C39H23N5 and a molecular weight of 561.65 g/mol. Its IUPAC name is 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline
• PubChem CID: 139445594
• Molecular Formula: C39H23N5
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.20
• IUPAC Name: 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline
• SMILES: c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc6c(-c7ccncc7)c7ccccc7nc6c5n4)cc3)nc12
• InChI: InChI=1S/C39H23N5/c1-2-6-34-30(5-1)35(26-19-22-40-23-20-26)31-16-13-29-15-18-33(43-38(29)39(31)44-34)25-9-7-24(8-10-25)32-17-14-28-12-11-27-4-3-21-41-36(27)37(28)42-32/h1-23H
• InChIKey: YPVRXCNZLDXREJ-UHFFFAOYSA-N
• XLogP: 9.43
• TPSA: 64.45 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	9.43
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 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline?

The IUPAC name of 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline (CID 139445594) is 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline.

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

The canonical SMILES for 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline is c1cnc2c(c1)ccc1ccc(-c3ccc(-c4ccc5ccc6c(-c7ccncc7)c7ccccc7nc6c5n4)cc3)nc12.

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

The InChIKey is YPVRXCNZLDXREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N5/c1-2-6-34-30(5-1)35(26-19-22-40-23-20-26)31-16-13-29-15-18-33(43-38(29)39(31)44-34)25-9-7-24(8-10-25)32-17-14-28-12-11-27-4-3-21-41-36(27)37(28)42-32/h1-23H.

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

2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline has a molecular weight of 561.65 g/mol, XLogP of 9.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1,10-phenanthrolin-2-yl)phenyl]-7-pyridin-4-ylbenzo[b][1,10]phenanthroline is sourced from PubChem (CID 139445594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).