11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran

C50H30O — CID 164830897

About 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran

11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 164830897) has the molecular formula C50H30O and a molecular weight of 661.88 g/mol. Its IUPAC name is 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 164830897
• Molecular Formula: C50H30O
• Molecular Weight: 661.88 g/mol
• Exact Mass: 661.32
• IUPAC Name: 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccc(-c6cccc7oc8ccc9ccccc9c8c67)cc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-3-16-35-31(12-1)14-9-23-38(35)47-39-18-5-7-20-41(39)48(42-21-8-6-19-40(42)47)43-24-10-15-33-26-27-34(30-44(33)43)37-22-11-25-45-50(37)49-36-17-4-2-13-32(36)28-29-46(49)51-45/h1-30H/i1D,3D,5D,6D,7D,8D,9D,12D,14D,16D,18D,19D,20D,21D,23D
• InChIKey: QJNNGUMKZBIFIV-ASORPMFDSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	661.88
LogP ≤ 5	14.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran (CID 164830897) is 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccc(-c6cccc7oc8ccc9ccccc9c8c67)cc45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

The InChIKey is QJNNGUMKZBIFIV-ASORPMFDSA-N. The full InChI is InChI=1S/C50H30O/c1-3-16-35-31(12-1)14-9-23-38(35)47-39-18-5-7-20-41(39)48(42-21-8-6-19-40(42)47)43-24-10-15-33-26-27-34(30-44(33)43)37-22-11-25-45-50(37)49-36-17-4-2-13-32(36)28-29-46(49)51-45/h1-30H/i1D,3D,5D,6D,7D,8D,9D,12D,14D,16D,18D,19D,20D,21D,23D.

What are the key properties of 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran?

11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 661.88 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[8-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]naphthalen-2-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 164830897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).