1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran

C48H28O2 — CID 176743057

About 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran

1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran (PubChem CID 176743057) has the molecular formula C48H28O2 and a molecular weight of 651.84 g/mol. Its IUPAC name is 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
• PubChem CID: 176743057
• Molecular Formula: C48H28O2
• Molecular Weight: 651.84 g/mol
• Exact Mass: 651.30
• IUPAC Name: 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5c(c4)oc4cc6c(-c7ccc8ccccc8c7)coc6cc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C48H28O2/c1-2-12-31-24-32(21-20-29(31)10-1)43-28-49-44-26-41-35-23-22-33(25-45(35)50-46(41)27-42(43)44)47-37-15-5-7-17-39(37)48(40-18-8-6-16-38(40)47)36-19-9-13-30-11-3-4-14-34(30)36/h1-28H/i3D,4D,5D,6D,7D,8D,9D,11D,13D,14D,15D,16D,17D,18D,19D
• InChIKey: YPFNSPWUDZMURM-UHMZIRDESA-N
• XLogP: 13.95
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.84
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran?

The IUPAC name of 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran (CID 176743057) is 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran.

What is the SMILES notation for 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran?

The canonical SMILES for 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5c(c4)oc4cc6c(-c7ccc8ccccc8c7)coc6cc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran?

The InChIKey is YPFNSPWUDZMURM-UHMZIRDESA-N. The full InChI is InChI=1S/C48H28O2/c1-2-12-31-24-32(21-20-29(31)10-1)43-28-49-44-26-41-35-23-22-33(25-45(35)50-46(41)27-42(43)44)47-37-15-5-7-17-39(37)48(40-18-8-6-16-38(40)47)36-19-9-13-30-11-3-4-14-34(30)36/h1-28H/i3D,4D,5D,6D,7D,8D,9D,11D,13D,14D,15D,16D,17D,18D,19D.

What are the key properties of 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran?

1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran has a molecular weight of 651.84 g/mol, XLogP of 13.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-naphthalen-2-yl-7-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-[1]benzofuro[5,6-b][1]benzofuran is sourced from PubChem (CID 176743057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).