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

C45H30O — CID 167419166

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

4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran (PubChem CID 167419166) has the molecular formula C45H30O and a molecular weight of 599.81 g/mol. Its IUPAC name is 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran.

Molecular Properties

• Compound Name: 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran
• PubChem CID: 167419166
• Molecular Formula: C45H30O
• Molecular Weight: 599.81 g/mol
• Exact Mass: 599.31
• IUPAC Name: 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5c4oc4c(-c6ccccc6)cccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H30O/c1-3-14-30(15-4-1)28-42-36-20-7-9-22-38(36)43(39-23-10-8-21-37(39)42)33-19-11-18-32(29-33)35-25-13-27-41-40-26-12-24-34(44(40)46-45(35)41)31-16-5-2-6-17-31/h1-27,29H,28H2/i1D,3D,4D,7D,8D,9D,10D,14D,15D,20D,21D,22D,23D
• InChIKey: FBTQHEBFVWQQBW-BYWINFKWSA-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	599.81
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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran?

The IUPAC name of 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran (CID 167419166) is 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran.

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

The canonical SMILES for 4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5c4oc4c(-c6ccccc6)cccc45)c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

4-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran has a molecular weight of 599.81 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-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]-6-phenyldibenzofuran is sourced from PubChem (CID 167419166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).