3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine

C34H27BrN2 — CID 89001223

About 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine

3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine (PubChem CID 89001223) has the molecular formula C34H27BrN2 and a molecular weight of 543.51 g/mol. Its IUPAC name is 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine.

Molecular Properties

• Compound Name: 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine
• PubChem CID: 89001223
• Molecular Formula: C34H27BrN2
• Molecular Weight: 543.51 g/mol
• Exact Mass: 542.14
• IUPAC Name: 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine
• SMILES: Brc1cccc(-c2cc(C3=CCCC(C4=CC=CNC4)=C3)cc(-c3cccc(-c4cccnc4)c3)c2)c1
• InChI: InChI=1S/C34H27BrN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1,3-6,8-22,37H,2,7,23H2
• InChIKey: VKMHZVDCSAJJCD-UHFFFAOYSA-N
• XLogP: 8.99
• TPSA: 24.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.51
LogP ≤ 5	8.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine (CID 89001223) is 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine.

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

The canonical SMILES for 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine is Brc1cccc(-c2cc(C3=CCCC(C4=CC=CNC4)=C3)cc(-c3cccc(-c4cccnc4)c3)c2)c1.

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

The InChIKey is VKMHZVDCSAJJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN2/c35-34-13-3-10-28(21-34)33-19-31(26-8-1-6-24(16-26)29-11-4-14-36-22-29)18-32(20-33)27-9-2-7-25(17-27)30-12-5-15-37-23-30/h1,3-6,8-22,37H,2,7,23H2.

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

3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine has a molecular weight of 543.51 g/mol, XLogP of 8.99, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-(3-bromophenyl)-5-[5-(1,2-dihydropyridin-3-yl)cyclohexa-1,5-dien-1-yl]phenyl]phenyl]pyridine is sourced from PubChem (CID 89001223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).