2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

C48H37N5 — CID 148698068

About 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 148698068) has the molecular formula C48H37N5 and a molecular weight of 683.86 g/mol. Its IUPAC name is 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 148698068
• Molecular Formula: C48H37N5
• Molecular Weight: 683.86 g/mol
• Exact Mass: 683.30
• IUPAC Name: 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: CC1C=Cc2c(-c3cc(-c4ccncc4)cc(C4C=CN=CC4)c3)ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2C1
• InChI: InChI=1S/C48H37N5/c1-32-12-17-44-43(41-30-39(33-20-24-49-25-21-33)29-40(31-41)34-22-26-50-27-23-34)19-18-42(45(44)28-32)35-13-15-38(16-14-35)48-52-46(36-8-4-2-5-9-36)51-47(53-48)37-10-6-3-7-11-37/h2-22,24-27,29-32,34H,23,28H2,1H3
• InChIKey: NUUYCKHYRHQQBE-UHFFFAOYSA-N
• XLogP: 11.55
• TPSA: 63.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.86
LogP ≤ 5	11.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 148698068) is 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is CC1C=Cc2c(-c3cc(-c4ccncc4)cc(C4C=CN=CC4)c3)ccc(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c2C1.

What is the InChIKey of 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is NUUYCKHYRHQQBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37N5/c1-32-12-17-44-43(41-30-39(33-20-24-49-25-21-33)29-40(31-41)34-22-26-50-27-23-34)19-18-42(45(44)28-32)35-13-15-38(16-14-35)48-52-46(36-8-4-2-5-9-36)51-47(53-48)37-10-6-3-7-11-37/h2-22,24-27,29-32,34H,23,28H2,1H3.

What are the key properties of 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 683.86 g/mol, XLogP of 11.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[3-(3,4-dihydropyridin-4-yl)-5-pyridin-4-ylphenyl]-7-methyl-7,8-dihydronaphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 148698068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).