4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine

C54H40N2 — CID 155116800

About 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine

4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine (PubChem CID 155116800) has the molecular formula C54H40N2 and a molecular weight of 716.93 g/mol. Its IUPAC name is 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine.

Molecular Properties

• Compound Name: 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine
• PubChem CID: 155116800
• Molecular Formula: C54H40N2
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.32
• IUPAC Name: 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine
• SMILES: C1=CC(c2ccncc2)=CC(c2cccc(-c3cc(-c4cccc(-c5cccc(C6=CCNC=C6)c5)c4)cc(-c4cc5ccccc5c5ccccc45)c3)c2)C1
• InChI: InChI=1S/C54H40N2/c1-2-18-51-47(9-1)36-54(53-20-4-3-19-52(51)53)50-34-48(45-16-7-14-43(31-45)41-12-5-10-39(29-41)37-21-25-55-26-22-37)33-49(35-50)46-17-8-15-44(32-46)42-13-6-11-40(30-42)38-23-27-56-28-24-38/h1-12,14-25,27-36,42,55H,13,26H2
• InChIKey: CEGZQIBSMAUYFJ-UHFFFAOYSA-N
• XLogP: 13.68
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	13.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?

The IUPAC name of 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine (CID 155116800) is 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine.

What is the SMILES notation for 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?

The canonical SMILES for 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine is C1=CC(c2ccncc2)=CC(c2cccc(-c3cc(-c4cccc(-c5cccc(C6=CCNC=C6)c5)c4)cc(-c4cc5ccccc5c5ccccc45)c3)c2)C1.

What is the InChIKey of 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?

The InChIKey is CEGZQIBSMAUYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N2/c1-2-18-51-47(9-1)36-54(53-20-4-3-19-52(51)53)50-34-48(45-16-7-14-43(31-45)41-12-5-10-39(29-41)37-21-25-55-26-22-37)33-49(35-50)46-17-8-15-44(32-46)42-13-6-11-40(30-42)38-23-27-56-28-24-38/h1-12,14-25,27-36,42,55H,13,26H2.

What are the key properties of 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine?

4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine has a molecular weight of 716.93 g/mol, XLogP of 13.68, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[3-[3-[3-(1,2-dihydropyridin-4-yl)phenyl]phenyl]-5-phenanthren-9-ylphenyl]phenyl]cyclohexa-1,5-dien-1-yl]pyridine is sourced from PubChem (CID 155116800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).