7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran

C44H26O2 — CID 177297924

About 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran

7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran (PubChem CID 177297924) has the molecular formula C44H26O2 and a molecular weight of 586.69 g/mol. Its IUPAC name is 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 177297924
• Molecular Formula: C44H26O2
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.19
• IUPAC Name: 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran
• SMILES: c1cc(-c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)cc(-c2ccc3c4c(cccc24)-c2ccccc2O3)c1
• InChI: InChI=1S/C44H26O2/c1-2-11-34-28(8-1)22-23-38-42-33(13-7-17-40(42)46-44(34)38)29-20-18-27(19-21-29)30-9-5-10-31(26-30)32-24-25-41-43-36(32)14-6-15-37(43)35-12-3-4-16-39(35)45-41/h1-26H
• InChIKey: KGOLQKGDFINPPM-UHFFFAOYSA-N
• XLogP: 12.67
• TPSA: 22.37 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	12.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran (CID 177297924) is 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran is c1cc(-c2ccc(-c3cccc4oc5c6ccccc6ccc5c34)cc2)cc(-c2ccc3c4c(cccc24)-c2ccccc2O3)c1.

What is the InChIKey of 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran?

The InChIKey is KGOLQKGDFINPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O2/c1-2-11-34-28(8-1)22-23-38-42-33(13-7-17-40(42)46-44(34)38)29-20-18-27(19-21-29)30-9-5-10-31(26-30)32-24-25-41-43-36(32)14-6-15-37(43)35-12-3-4-16-39(35)45-41/h1-26H.

What are the key properties of 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran?

7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran has a molecular weight of 586.69 g/mol, XLogP of 12.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)phenyl]phenyl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177297924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).