4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran

C45H30O — CID 167419561

About 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran

4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167419561) has the molecular formula C45H30O and a molecular weight of 603.84 g/mol. Its IUPAC name is 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167419561
• Molecular Formula: C45H30O
• Molecular Weight: 603.84 g/mol
• Exact Mass: 603.34
• IUPAC Name: 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4cccc5c4oc4c(-c6ccccc6)cccc45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H30O/c1-3-13-30(14-4-1)29-42-36-17-7-9-19-38(36)43(39-20-10-8-18-37(39)42)33-27-25-32(26-28-33)35-22-12-24-41-40-23-11-21-34(44(40)46-45(35)41)31-15-5-2-6-16-31/h1-28H,29H2/i1D,3D,4D,7D,8D,9D,10D,13D,14D,17D,18D,19D,20D,25D,26D,27D,28D
• InChIKey: VRXVDZYJHDDNMR-HNQPFBLFSA-N
• XLogP: 12.48
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.84
LogP ≤ 5	12.48
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 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran (CID 167419561) is 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran.

What is the SMILES notation for 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran?

The canonical SMILES for 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4cccc5c4oc4c(-c6ccccc6)cccc45)c([2H])c3[2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran?

The InChIKey is VRXVDZYJHDDNMR-HNQPFBLFSA-N. The full InChI is InChI=1S/C45H30O/c1-3-13-30(14-4-1)29-42-36-17-7-9-19-38(36)43(39-20-10-8-18-37(39)42)33-27-25-32(26-28-33)35-22-12-24-41-40-23-11-21-34(44(40)46-45(35)41)31-15-5-2-6-16-31/h1-28H,29H2/i1D,3D,4D,7D,8D,9D,10D,13D,14D,17D,18D,19D,20D,25D,26D,27D,28D.

What are the key properties of 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran?

4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 603.84 g/mol, XLogP of 12.48, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-6-[2,3,5,6-tetradeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167419561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).