1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran

C50H32O — CID 170663291

About 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran

1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran (PubChem CID 170663291) has the molecular formula C50H32O and a molecular weight of 653.84 g/mol. Its IUPAC name is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
• PubChem CID: 170663291
• Molecular Formula: C50H32O
• Molecular Weight: 653.84 g/mol
• Exact Mass: 653.28
• IUPAC Name: 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccc(-c7ccccc7)cc6c45)c4ccccc34)cc2-c2ccccc2)c([2H])c1[2H]
• InChI: InChI=1S/C50H32O/c1-4-15-33(16-5-1)36-28-30-46-45(31-36)50-43(25-14-26-47(50)51-46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-27-29-38(34-17-6-2-7-18-34)44(32-37)35-19-8-3-9-20-35/h1-32H/i2D,6D,7D,17D,18D
• InChIKey: WMNTZTKVXBFFQP-MSQAAWSKSA-N
• XLogP: 14.23
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.84
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran?

The IUPAC name of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran (CID 170663291) is 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran.

What is the SMILES notation for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran?

The canonical SMILES for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccc(-c7ccccc7)cc6c45)c4ccccc34)cc2-c2ccccc2)c([2H])c1[2H].

What is the InChIKey of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran?

The InChIKey is WMNTZTKVXBFFQP-MSQAAWSKSA-N. The full InChI is InChI=1S/C50H32O/c1-4-15-33(16-5-1)36-28-30-46-45(31-36)50-43(25-14-26-47(50)51-46)49-41-23-12-10-21-39(41)48(40-22-11-13-24-42(40)49)37-27-29-38(34-17-6-2-7-18-34)44(32-37)35-19-8-3-9-20-35/h1-32H/i2D,6D,7D,17D,18D.

What are the key properties of 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran?

1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran has a molecular weight of 653.84 g/mol, XLogP of 14.23, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylphenyl]anthracen-9-yl]-8-phenyldibenzofuran is sourced from PubChem (CID 170663291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).