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

C46H28O2 — CID 176743936

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

9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran (PubChem CID 176743936) has the molecular formula C46H28O2 and a molecular weight of 620.78 g/mol. Its IUPAC name is 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran.

Molecular Properties

• Compound Name: 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran
• PubChem CID: 176743936
• Molecular Formula: C46H28O2
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.26
• IUPAC Name: 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccc6c(-c7ccccc7)c(-c7ccccc7)oc6c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C46H28O2/c1-4-14-29(15-5-1)41-33-20-10-12-22-35(33)42(36-23-13-11-21-34(36)41)32-24-26-39-38(28-32)44-40(47-39)27-25-37-43(30-16-6-2-7-17-30)45(48-46(37)44)31-18-8-3-9-19-31/h1-28H/i10D,11D,12D,13D,20D,21D,22D,23D
• InChIKey: PLEJUNDCMPGREG-XZGPVWAQSA-N
• XLogP: 13.31
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.78
LogP ≤ 5	13.31
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 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran?

The IUPAC name of 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran (CID 176743936) is 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran.

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

The canonical SMILES for 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5ccc6c(-c7ccccc7)c(-c7ccccc7)oc6c5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

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

The InChIKey is PLEJUNDCMPGREG-XZGPVWAQSA-N. The full InChI is InChI=1S/C46H28O2/c1-4-14-29(15-5-1)41-33-20-10-12-22-35(33)42(36-23-13-11-21-34(36)41)32-24-26-39-38(28-32)44-40(47-39)27-25-37-43(30-16-6-2-7-17-30)45(48-46(37)44)31-18-8-3-9-19-31/h1-28H/i10D,11D,12D,13D,20D,21D,22D,23D.

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

9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran has a molecular weight of 620.78 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2,3-diphenyl-[1]benzofuro[2,3-g][1]benzofuran is sourced from PubChem (CID 176743936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).