1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran

C42H26O — CID 171420789

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

1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran (PubChem CID 171420789) has the molecular formula C42H26O and a molecular weight of 560.75 g/mol. Its IUPAC name is 1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran
• PubChem CID: 171420789
• Molecular Formula: C42H26O
• Molecular Weight: 560.75 g/mol
• Exact Mass: 560.29
• IUPAC Name: 1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5oc6ccccc6c45)c4c([2H])c([2H])c(-c5ccccc5)c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-27(13-3-1)29-24-25-34-37(26-29)41(31-20-10-15-28-14-4-5-16-30(28)31)33-18-7-6-17-32(33)40(34)36-21-11-23-39-42(36)35-19-8-9-22-38(35)43-39/h1-26H/i4D,5D,6D,7D,10D,14D,15D,16D,17D,18D,20D,24D,25D,26D
• InChIKey: WPBVULYRHDCWGG-XUKUVDCCSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.75
LogP ≤ 5	12.05
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-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran?

The IUPAC name of 1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran (CID 171420789) is 1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5oc6ccccc6c45)c4c([2H])c([2H])c(-c5ccccc5)c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is WPBVULYRHDCWGG-XUKUVDCCSA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)29-24-25-34-37(26-29)41(31-20-10-15-28-14-4-5-16-30(28)31)33-18-7-6-17-32(33)40(34)36-21-11-23-39-42(36)35-19-8-9-22-38(35)43-39/h1-26H/i4D,5D,6D,7D,10D,14D,15D,16D,17D,18D,20D,24D,25D,26D.

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

1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran has a molecular weight of 560.75 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2,3,4,5,7,8-heptadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-6-phenylanthracen-9-yl]dibenzofuran is sourced from PubChem (CID 171420789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).