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

C33H22O — CID 166587357

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

1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (PubChem CID 166587357) has the molecular formula C33H22O and a molecular weight of 453.65 g/mol. Its IUPAC name is 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 166587357
• Molecular Formula: C33H22O
• Molecular Weight: 453.65 g/mol
• Exact Mass: 453.29
• IUPAC Name: 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c(C)c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C33H22O/c1-21-18-19-26-29(20-21)32(25-14-6-5-13-24(25)31(26)22-10-3-2-4-11-22)28-16-9-15-27-23-12-7-8-17-30(23)34-33(27)28/h2-20H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D
• InChIKey: PLJPBJKRKQBKMS-ZNWKTGLTSA-N
• XLogP: 9.53
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.65
LogP ≤ 5	9.53
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 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran (CID 166587357) is 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c(C)c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is PLJPBJKRKQBKMS-ZNWKTGLTSA-N. The full InChI is InChI=1S/C33H22O/c1-21-18-19-26-29(20-21)32(25-14-6-5-13-24(25)31(26)22-10-3-2-4-11-22)28-16-9-15-27-23-12-7-8-17-30(23)34-33(27)28/h2-20H,1H3/i2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D.

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

1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 453.65 g/mol, XLogP of 9.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,7,8,9-heptadeuterio-6-[1,2,3,4,5,6,8-heptadeuterio-7-methyl-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166587357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).