4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran

C50H30OS — CID 162423645

About 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran

4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran (PubChem CID 162423645) has the molecular formula C50H30OS and a molecular weight of 683.89 g/mol. Its IUPAC name is 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran
• PubChem CID: 162423645
• Molecular Formula: C50H30OS
• Molecular Weight: 683.89 g/mol
• Exact Mass: 683.23
• IUPAC Name: 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc(-c4c(-c5cccc6c5oc5ccccc56)ccc5sc6ccccc6c45)c3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C50H30OS/c1-2-14-31(15-3-1)46-35-19-4-6-21-37(35)47(38-22-7-5-20-36(38)46)32-16-12-17-33(30-32)48-39(28-29-45-49(48)42-23-9-11-27-44(42)52-45)41-25-13-24-40-34-18-8-10-26-43(34)51-50(40)41/h1-30H/i1D,2D,3D,14D,15D
• InChIKey: XJFSRJTYDIHJPI-IRYSBDQPSA-N
• XLogP: 14.93
• TPSA: 13.14 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.89
LogP ≤ 5	14.93
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 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran?

The IUPAC name of 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran (CID 162423645) is 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran.

What is the SMILES notation for 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran?

The canonical SMILES for 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3cccc(-c4c(-c5cccc6c5oc5ccccc56)ccc5sc6ccccc6c45)c3)c3ccccc23)c([2H])c1[2H].

What is the InChIKey of 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran?

The InChIKey is XJFSRJTYDIHJPI-IRYSBDQPSA-N. The full InChI is InChI=1S/C50H30OS/c1-2-14-31(15-3-1)46-35-19-4-6-21-37(35)47(38-22-7-5-20-36(38)46)32-16-12-17-33(30-32)48-39(28-29-45-49(48)42-23-9-11-27-44(42)52-45)41-25-13-24-40-34-18-8-10-26-43(34)51-50(40)41/h1-30H/i1D,2D,3D,14D,15D.

What are the key properties of 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran?

4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran has a molecular weight of 683.89 g/mol, XLogP of 14.93, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzothiophen-2-yl]dibenzofuran is sourced from PubChem (CID 162423645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).