3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine

C38H34N4 — CID 142301654

About 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine

3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine (PubChem CID 142301654) has the molecular formula C38H34N4 and a molecular weight of 546.72 g/mol. Its IUPAC name is 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine.

Molecular Properties

• Compound Name: 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine
• PubChem CID: 142301654
• Molecular Formula: C38H34N4
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.28
• IUPAC Name: 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine
• SMILES: C1=CNCC(c2cc(C3=CNCC=C3)cc(-c3cccc(-c4cc(C5=CNCC=C5)cc(C5=CC=CNC5)c4)c3)c2)=C1
• InChI: InChI=1S/C38H34N4/c1-6-27(33-17-35(29-8-2-12-39-23-29)21-36(18-33)30-9-3-13-40-24-30)16-28(7-1)34-19-37(31-10-4-14-41-25-31)22-38(20-34)32-11-5-15-42-26-32/h1-12,14,16-22,24,26,39-42H,13,15,23,25H2
• InChIKey: PXPUSDOZTKVEFL-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 48.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine?

The IUPAC name of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine (CID 142301654) is 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine.

What is the SMILES notation for 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine?

The canonical SMILES for 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine is C1=CNCC(c2cc(C3=CNCC=C3)cc(-c3cccc(-c4cc(C5=CNCC=C5)cc(C5=CC=CNC5)c4)c3)c2)=C1.

What is the InChIKey of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine?

The InChIKey is PXPUSDOZTKVEFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4/c1-6-27(33-17-35(29-8-2-12-39-23-29)21-36(18-33)30-9-3-13-40-24-30)16-28(7-1)34-19-37(31-10-4-14-41-25-31)22-38(20-34)32-11-5-15-42-26-32/h1-12,14,16-22,24,26,39-42H,13,15,23,25H2.

What are the key properties of 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine?

3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine has a molecular weight of 546.72 g/mol, XLogP of 7.02, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(1,2-dihydropyridin-5-yl)-5-[3-[3-(1,2-dihydropyridin-3-yl)-5-(1,2-dihydropyridin-5-yl)phenyl]phenyl]phenyl]-1,2-dihydropyridine is sourced from PubChem (CID 142301654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).