7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline

C44H30N4 — CID 134559457

About 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline

7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline (PubChem CID 134559457) has the molecular formula C44H30N4 and a molecular weight of 614.75 g/mol. Its IUPAC name is 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline.

Molecular Properties

• Compound Name: 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline
• PubChem CID: 134559457
• Molecular Formula: C44H30N4
• Molecular Weight: 614.75 g/mol
• Exact Mass: 614.25
• IUPAC Name: 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline
• SMILES: C1=CCNC(c2cc(-c3ccc(-c4ccc(-c5c6ccccc6nc6c5ccc5cccnc56)cc4)cc3)cc(-c3ccccn3)c2)=C1
• InChI: InChI=1S/C44H30N4/c1-2-12-41-37(9-1)42(38-22-21-33-8-7-25-47-43(33)44(38)48-41)32-19-17-30(18-20-32)29-13-15-31(16-14-29)34-26-35(39-10-3-5-23-45-39)28-36(27-34)40-11-4-6-24-46-40/h1-23,25-28,46H,24H2
• InChIKey: DPPCIQPAJGHSCC-UHFFFAOYSA-N
• XLogP: 10.50
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.75
LogP ≤ 5	10.50
H-Bond Donors ≤ 5	1
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-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline?

The IUPAC name of 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline (CID 134559457) is 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline.

What is the SMILES notation for 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline?

The canonical SMILES for 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline is C1=CCNC(c2cc(-c3ccc(-c4ccc(-c5c6ccccc6nc6c5ccc5cccnc56)cc4)cc3)cc(-c3ccccn3)c2)=C1.

What is the InChIKey of 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline?

The InChIKey is DPPCIQPAJGHSCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N4/c1-2-12-41-37(9-1)42(38-22-21-33-8-7-25-47-43(33)44(38)48-41)32-19-17-30(18-20-32)29-13-15-31(16-14-29)34-26-35(39-10-3-5-23-45-39)28-36(27-34)40-11-4-6-24-46-40/h1-23,25-28,46H,24H2.

What are the key properties of 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline?

7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline has a molecular weight of 614.75 g/mol, XLogP of 10.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[4-[3-(1,2-dihydropyridin-6-yl)-5-pyridin-2-ylphenyl]phenyl]phenyl]benzo[b][1,10]phenanthroline is sourced from PubChem (CID 134559457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).