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

C42H26O — CID 170664348

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

2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran (PubChem CID 170664348) has the molecular formula C42H26O and a molecular weight of 553.71 g/mol. Its IUPAC name is 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran
• PubChem CID: 170664348
• Molecular Formula: C42H26O
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.24
• IUPAC Name: 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-27(12-3-1)29-21-23-39-37(25-29)38-26-30(22-24-40(38)43-39)41-33-16-6-8-18-35(33)42(36-19-9-7-17-34(36)41)32-20-10-14-28-13-4-5-15-31(28)32/h1-26H/i4D,5D,10D,13D,14D,15D,20D
• InChIKey: LMGMLADBJWGKMZ-HYMFQMQSSA-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 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran?

The IUPAC name of 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran (CID 170664348) is 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran.

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

The canonical SMILES for 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4ccccc4c(-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)c4ccccc34)c([2H])c([2H])c([2H])c2c1[2H].

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

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

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

2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-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 2-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-8-phenyldibenzofuran is sourced from PubChem (CID 170664348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).