1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran

C42H26O — CID 175875634

About 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran

1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran (PubChem CID 175875634) has the molecular formula C42H26O and a molecular weight of 551.70 g/mol. Its IUPAC name is 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran.

Molecular Properties

• Compound Name: 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran
• PubChem CID: 175875634
• Molecular Formula: C42H26O
• Molecular Weight: 551.70 g/mol
• Exact Mass: 551.23
• IUPAC Name: 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c3c(-c4coc5c4ccc4c6ccccc6ccc45)c(-c4ccccc4)c(-c4ccccc4)cc3cc2c1[2H]
• InChI: InChI=1S/C42H26O/c1-3-11-27(12-4-1)37-25-32-23-30-16-7-8-17-31(30)24-38(32)41(40(37)29-14-5-2-6-15-29)39-26-43-42-35-20-19-28-13-9-10-18-33(28)34(35)21-22-36(39)42/h1-26H/i7D,8D,16D,17D,24D
• InChIKey: BXOOHMAKMFBFSI-NNQTWCEPSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.70
LogP ≤ 5	12.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran?

The IUPAC name of 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran (CID 175875634) is 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran.

What is the SMILES notation for 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran?

The canonical SMILES for 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran is [2H]c1c([2H])c([2H])c2c([2H])c3c(-c4coc5c4ccc4c6ccccc6ccc45)c(-c4ccccc4)c(-c4ccccc4)cc3cc2c1[2H].

What is the InChIKey of 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran?

The InChIKey is BXOOHMAKMFBFSI-NNQTWCEPSA-N. The full InChI is InChI=1S/C42H26O/c1-3-11-27(12-4-1)37-25-32-23-30-16-7-8-17-31(30)24-38(32)41(40(37)29-14-5-2-6-15-29)39-26-43-42-35-20-19-28-13-9-10-18-33(28)34(35)21-22-36(39)42/h1-26H/i7D,8D,16D,17D,24D.

What are the key properties of 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran?

1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran has a molecular weight of 551.70 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,6,7,8,9-pentadeuterio-2,3-diphenylanthracen-1-yl)naphtho[1,2-g][1]benzofuran is sourced from PubChem (CID 175875634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).