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

C54H32O — CID 177271207

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 177271207) has the molecular formula C54H32O and a molecular weight of 704.90 g/mol. Its IUPAC name is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 177271207
• Molecular Formula: C54H32O
• Molecular Weight: 704.90 g/mol
• Exact Mass: 704.30
• IUPAC Name: 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3c5ccccc5ccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5cccc6ccccc56)c5ccccc5c4c3)c2c1[2H]
• InChI: InChI=1S/C54H32O/c1-3-16-37-33(13-1)15-11-24-39(37)50-31-35-27-28-36(32-49(35)40-18-5-6-19-41(40)50)51-42-20-7-9-22-44(42)52(45-23-10-8-21-43(45)51)48-26-12-25-46-47-30-29-34-14-2-4-17-38(34)53(47)55-54(46)48/h1-32H/i7D,8D,9D,10D,20D,21D,22D,23D
• InChIKey: QGNWJZGEQREVPM-REHAHKLHSA-N
• XLogP: 15.51
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.90
LogP ≤ 5	15.51
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 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 177271207) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3c5ccccc5ccc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5cccc6ccccc56)c5ccccc5c4c3)c2c1[2H].

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

The InChIKey is QGNWJZGEQREVPM-REHAHKLHSA-N. The full InChI is InChI=1S/C54H32O/c1-3-16-37-33(13-1)15-11-24-39(37)50-31-35-27-28-36(32-49(35)40-18-5-6-19-41(40)50)51-42-20-7-9-22-44(42)52(45-23-10-8-21-43(45)51)48-26-12-25-46-47-30-29-34-14-2-4-17-38(34)53(47)55-54(46)48/h1-32H/i7D,8D,9D,10D,20D,21D,22D,23D.

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

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 704.90 g/mol, XLogP of 15.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 177271207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).