2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline

C46H28N2O — CID 170183223

About 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline

2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline (PubChem CID 170183223) has the molecular formula C46H28N2O and a molecular weight of 624.74 g/mol. Its IUPAC name is 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline.

Molecular Properties

• Compound Name: 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline
• PubChem CID: 170183223
• Molecular Formula: C46H28N2O
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.22
• IUPAC Name: 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline
• SMILES: c1ccc(-c2nc3ccccc3nc2-c2cccc(-c3ccc4c5c(cccc35)-c3c(cccc3-c3ccc5ccccc5c3)O4)c2)cc1
• InChI: InChI=1S/C46H28N2O/c1-2-12-30(13-3-1)45-46(48-40-21-7-6-20-39(40)47-45)34-16-8-15-32(28-34)35-25-26-42-44-37(35)18-9-19-38(44)43-36(17-10-22-41(43)49-42)33-24-23-29-11-4-5-14-31(29)27-33/h1-28H
• InChIKey: IYYVJMFQMLIJBT-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline?

The IUPAC name of 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline (CID 170183223) is 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline.

What is the SMILES notation for 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline?

The canonical SMILES for 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline is c1ccc(-c2nc3ccccc3nc2-c2cccc(-c3ccc4c5c(cccc35)-c3c(cccc3-c3ccc5ccccc5c3)O4)c2)cc1.

What is the InChIKey of 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline?

The InChIKey is IYYVJMFQMLIJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2O/c1-2-12-30(13-3-1)45-46(48-40-21-7-6-20-39(40)47-45)34-16-8-15-32(28-34)35-25-26-42-44-37(35)18-9-19-38(44)43-36(17-10-22-41(43)49-42)33-24-23-29-11-4-5-14-31(29)27-33/h1-28H.

What are the key properties of 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline?

2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline has a molecular weight of 624.74 g/mol, XLogP of 12.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-naphthalen-2-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]-3-phenylquinoxaline is sourced from PubChem (CID 170183223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).