2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine

C55H37N3 — CID 176735087

About 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine

2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine (PubChem CID 176735087) has the molecular formula C55H37N3 and a molecular weight of 739.92 g/mol. Its IUPAC name is 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine
• PubChem CID: 176735087
• Molecular Formula: C55H37N3
• Molecular Weight: 739.92 g/mol
• Exact Mass: 739.30
• IUPAC Name: 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine
• SMILES: C1=CC2C=CC=C(c3cc(-c4nc(-c5ccc6cc(-c7ccccc7)ccc6c5)nc(-c5ccc6cccc(-c7ccccc7)c6c5)n4)cc4ccccc34)C2C=C1
• InChI: InChI=1S/C55H37N3/c1-3-13-36(14-4-1)40-26-27-42-32-44(30-28-41(42)31-40)53-56-54(45-29-25-39-20-11-23-48(51(39)34-45)37-15-5-2-6-16-37)58-55(57-53)46-33-43-18-8-10-22-49(43)52(35-46)50-24-12-19-38-17-7-9-21-47(38)50/h1-35,38,47H
• InChIKey: KQCDSAGQTGCSPV-UHFFFAOYSA-N
• XLogP: 13.98
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.92
LogP ≤ 5	13.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine?

The IUPAC name of 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine (CID 176735087) is 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine.

What is the SMILES notation for 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine?

The canonical SMILES for 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine is C1=CC2C=CC=C(c3cc(-c4nc(-c5ccc6cc(-c7ccccc7)ccc6c5)nc(-c5ccc6cccc(-c7ccccc7)c6c5)n4)cc4ccccc34)C2C=C1.

What is the InChIKey of 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine?

The InChIKey is KQCDSAGQTGCSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N3/c1-3-13-36(14-4-1)40-26-27-42-32-44(30-28-41(42)31-40)53-56-54(45-29-25-39-20-11-23-48(51(39)34-45)37-15-5-2-6-16-37)58-55(57-53)46-33-43-18-8-10-22-49(43)52(35-46)50-24-12-19-38-17-7-9-21-47(38)50/h1-35,38,47H.

What are the key properties of 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine?

2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine has a molecular weight of 739.92 g/mol, XLogP of 13.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4a,8a-dihydronaphthalen-1-yl)naphthalen-2-yl]-4-(6-phenylnaphthalen-2-yl)-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazine is sourced from PubChem (CID 176735087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).