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

C46H28O2 — CID 176744597

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

7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran (PubChem CID 176744597) has the molecular formula C46H28O2 and a molecular weight of 620.78 g/mol. Its IUPAC name is 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
• PubChem CID: 176744597
• Molecular Formula: C46H28O2
• Molecular Weight: 620.78 g/mol
• Exact Mass: 620.26
• IUPAC Name: 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5oc6c(ccc7c(-c8ccccc8)coc76)c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C46H28O2/c1-3-11-30(12-4-1)41-28-47-45-39(41)25-24-38-40-27-33(23-26-42(40)48-46(38)45)29-19-21-32(22-20-29)44-36-17-9-7-15-34(36)43(31-13-5-2-6-14-31)35-16-8-10-18-37(35)44/h1-28H/i7D,8D,9D,10D,15D,16D,17D,18D
• InChIKey: GDZYVORUTHIHEO-XJQREANESA-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 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran?

The IUPAC name of 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran (CID 176744597) is 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran.

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

The canonical SMILES for 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5oc6c(ccc7c(-c8ccccc8)coc76)c5c4)cc3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

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

The InChIKey is GDZYVORUTHIHEO-XJQREANESA-N. The full InChI is InChI=1S/C46H28O2/c1-3-11-30(12-4-1)41-28-47-45-39(41)25-24-38-40-27-33(23-26-42(40)48-46(38)45)29-19-21-32(22-20-29)44-36-17-9-7-15-34(36)43(31-13-5-2-6-14-31)35-16-8-10-18-37(35)44/h1-28H/i7D,8D,9D,10D,15D,16D,17D,18D.

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

7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][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 7-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-3-phenyl-[1]benzofuro[7,6-b][1]benzofuran is sourced from PubChem (CID 176744597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).