2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran

C52H32O — CID 165005404

About 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran

2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran (PubChem CID 165005404) has the molecular formula C52H32O and a molecular weight of 682.89 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran
• PubChem CID: 165005404
• Molecular Formula: C52H32O
• Molecular Weight: 682.89 g/mol
• Exact Mass: 682.31
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3oc4ccc(-c5ccc6c(-c7c8ccccc8c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c8ccccc78)cc7ccccc7c6c5)cc4c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C52H32O/c1-3-13-33(14-4-1)35-24-27-49-46(30-35)47-31-37(25-28-50(47)53-49)36-23-26-40-45(29-36)39-18-8-7-17-38(39)32-48(40)52-43-21-11-9-19-41(43)51(34-15-5-2-6-16-34)42-20-10-12-22-44(42)52/h1-32H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D
• InChIKey: LHVWGDMIMTZBFV-QKKUOBQKSA-N
• XLogP: 14.87
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.89
LogP ≤ 5	14.87
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 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran (CID 165005404) is 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran.

What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran?

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc4ccc(-c5ccc6c(-c7c8ccccc8c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])c8ccccc78)cc7ccccc7c6c5)cc4c3c2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran?

The InChIKey is LHVWGDMIMTZBFV-QKKUOBQKSA-N. The full InChI is InChI=1S/C52H32O/c1-3-13-33(14-4-1)35-24-27-49-46(30-35)47-31-37(25-28-50(47)53-49)36-23-26-40-45(29-36)39-18-8-7-17-38(39)32-48(40)52-43-21-11-9-19-41(43)51(34-15-5-2-6-16-34)42-20-10-12-22-44(42)52/h1-32H/i1D,2D,3D,4D,5D,6D,13D,14D,15D,16D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran?

2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran has a molecular weight of 682.89 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenanthren-3-yl]dibenzofuran is sourced from PubChem (CID 165005404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).