2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine

C47H31N3O2 — CID 167007710

About 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine

2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine (PubChem CID 167007710) has the molecular formula C47H31N3O2 and a molecular weight of 669.78 g/mol. Its IUPAC name is 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine
• PubChem CID: 167007710
• Molecular Formula: C47H31N3O2
• Molecular Weight: 669.78 g/mol
• Exact Mass: 669.24
• IUPAC Name: 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine
• SMILES: C1=CCC(c2nc(C3=CC4C=CC=CC4C=C3)nc(-c3cccc4oc5cc(-c6cc7oc8ccccc8c7c7ccccc67)ccc5c34)n2)C=C1
• InChI: InChI=1S/C47H31N3O2/c1-2-12-29(13-3-1)45-48-46(32-22-21-28-11-4-5-14-30(28)25-32)50-47(49-45)37-18-10-20-40-44(37)36-24-23-31(26-41(36)52-40)38-27-42-43(34-16-7-6-15-33(34)38)35-17-8-9-19-39(35)51-42/h1-12,14-30H,13H2
• InChIKey: KDPRHJCMPBHNKJ-UHFFFAOYSA-N
• XLogP: 12.07
• TPSA: 64.95 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.78
LogP ≤ 5	12.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine?

The IUPAC name of 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine (CID 167007710) is 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine.

What is the SMILES notation for 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine?

The canonical SMILES for 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine is C1=CCC(c2nc(C3=CC4C=CC=CC4C=C3)nc(-c3cccc4oc5cc(-c6cc7oc8ccccc8c7c7ccccc67)ccc5c34)n2)C=C1.

What is the InChIKey of 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine?

The InChIKey is KDPRHJCMPBHNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3O2/c1-2-12-29(13-3-1)45-48-46(32-22-21-28-11-4-5-14-30(28)25-32)50-47(49-45)37-18-10-20-40-44(37)36-24-23-31(26-41(36)52-40)38-27-42-43(34-16-7-6-15-33(34)38)35-17-8-9-19-39(35)51-42/h1-12,14-30H,13H2.

What are the key properties of 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine?

2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine has a molecular weight of 669.78 g/mol, XLogP of 12.07, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4a,8a-dihydronaphthalen-2-yl)-4-cyclohexa-2,4-dien-1-yl-6-(7-naphtho[2,1-b][1]benzofuran-5-yldibenzofuran-1-yl)-1,3,5-triazine is sourced from PubChem (CID 167007710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).