1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran

C42H26O — CID 170662331

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

1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran (PubChem CID 170662331) has the molecular formula C42H26O and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
• PubChem CID: 170662331
• Molecular Formula: C42H26O
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.24
• IUPAC Name: 1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5oc6ccccc6c45)c4ccccc34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-13-28(14-3-1)31-24-25-37(41-36-20-10-11-21-38(36)43-42(31)41)40-34-18-8-6-16-32(34)39(33-17-7-9-19-35(33)40)30-23-22-27-12-4-5-15-29(27)26-30/h1-26H/i4D,5D,12D,15D,22D,23D,26D
• InChIKey: APWJLFJTOWTOSV-SYNBJCLESA-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	553.71
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-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran?

The IUPAC name of 1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran (CID 170662331) is 1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran.

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

The canonical SMILES for 1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4ccccc4c(-c4ccc(-c5ccccc5)c5oc6ccccc6c45)c4ccccc34)c([2H])c([2H])c2c1[2H].

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

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

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

1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran has a molecular weight of 553.71 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-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran is sourced from PubChem (CID 170662331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).