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

C42H26O — CID 167406995

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran (PubChem CID 167406995) has the molecular formula C42H26O and a molecular weight of 561.76 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran
• PubChem CID: 167406995
• Molecular Formula: C42H26O
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.29
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-10-27(11-3-1)30-20-22-39-37(25-30)38-26-32(21-23-40(38)43-39)42-35-16-8-6-14-33(35)41(34-15-7-9-17-36(34)42)31-19-18-28-12-4-5-13-29(28)24-31/h1-26H/i4D,5D,6D,7D,8D,9D,12D,13D,14D,15D,16D,17D,18D,19D,24D
• InChIKey: WYFSMYQJOBIMTD-VAFQHKGZSA-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	561.76
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran (CID 167406995) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran.

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

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccc5oc6ccc(-c7ccccc7)cc6c5c4)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

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

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

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran has a molecular weight of 561.76 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-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-8-phenyldibenzofuran is sourced from PubChem (CID 167406995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).