1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran

C40H24O2 — CID 176744305

About 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran

1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran (PubChem CID 176744305) has the molecular formula C40H24O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran.

Molecular Properties

• Compound Name: 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran
• PubChem CID: 176744305
• Molecular Formula: C40H24O2
• Molecular Weight: 544.68 g/mol
• Exact Mass: 544.23
• IUPAC Name: 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4coc5ccc6oc7ccccc7c6c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C40H24O2/c1-2-10-26(11-3-1)37-28-12-4-6-14-30(28)38(31-15-7-5-13-29(31)37)27-20-18-25(19-21-27)33-24-41-35-22-23-36-39(40(33)35)32-16-8-9-17-34(32)42-36/h1-24H/i4D,5D,6D,7D,12D,13D,14D,15D
• InChIKey: OTAUFEHEQQCHBO-PWJXYKMLSA-N
• XLogP: 11.64
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	11.64
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-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran?

The IUPAC name of 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran (CID 176744305) is 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran.

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

The canonical SMILES for 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4coc5ccc6oc7ccccc7c6c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

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

The InChIKey is OTAUFEHEQQCHBO-PWJXYKMLSA-N. The full InChI is InChI=1S/C40H24O2/c1-2-10-26(11-3-1)37-28-12-4-6-14-30(28)38(31-15-7-5-13-29(31)37)27-20-18-25(19-21-27)33-24-41-35-22-23-36-39(40(33)35)32-16-8-9-17-34(32)42-36/h1-24H/i4D,5D,6D,7D,12D,13D,14D,15D.

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

1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran has a molecular weight of 544.68 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-[1]benzofuro[3,2-e][1]benzofuran is sourced from PubChem (CID 176744305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).