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

C34H20O2 — CID 176745693

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran (PubChem CID 176745693) has the molecular formula C34H20O2 and a molecular weight of 473.61 g/mol. Its IUPAC name is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran
• PubChem CID: 176745693
• Molecular Formula: C34H20O2
• Molecular Weight: 473.61 g/mol
• Exact Mass: 473.23
• IUPAC Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c4occc4cc4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C34H20O2/c1-2-10-21(11-3-1)30-24-13-4-6-15-26(24)31(27-16-7-5-14-25(27)30)32-33-22(18-19-35-33)20-28-23-12-8-9-17-29(23)36-34(28)32/h1-20H/i1D,2D,3D,4D,5D,6D,7D,10D,11D,13D,14D,15D,16D
• InChIKey: NQZVERQURGDURG-NZSKTWMFSA-N
• XLogP: 9.97
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.61
LogP ≤ 5	9.97
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 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran?

The IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran (CID 176745693) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran.

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

The canonical SMILES for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c4occc4cc4c3oc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is NQZVERQURGDURG-NZSKTWMFSA-N. The full InChI is InChI=1S/C34H20O2/c1-2-10-21(11-3-1)30-24-13-4-6-15-26(24)31(27-16-7-5-14-25(27)30)32-33-22(18-19-35-33)20-28-23-12-8-9-17-29(23)36-34(28)32/h1-20H/i1D,2D,3D,4D,5D,6D,7D,10D,11D,13D,14D,15D,16D.

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran has a molecular weight of 473.61 g/mol, XLogP of 9.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-[1]benzofuro[6,5-b][1]benzofuran is sourced from PubChem (CID 176745693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).