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

C42H26O — CID 170661850

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

2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran (PubChem CID 170661850) has the molecular formula C42H26O and a molecular weight of 559.75 g/mol. Its IUPAC name is 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran.

Molecular Properties

• Compound Name: 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran
• PubChem CID: 170661850
• Molecular Formula: C42H26O
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.28
• IUPAC Name: 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)c32)c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-13-28(14-3-1)30-22-11-25-37-41(30)42-36(24-12-26-38(42)43-37)40-34-20-8-6-18-32(34)39(33-19-7-9-21-35(33)40)31-23-10-16-27-15-4-5-17-29(27)31/h1-26H/i4D,5D,10D,11D,12D,15D,16D,17D,22D,23D,24D,25D,26D
• InChIKey: VJZIJHZLOMNMOB-NXGURIIOSA-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	559.75
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 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran?

The IUPAC name of 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran (CID 170661850) is 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran.

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

The canonical SMILES for 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)c32)c1[2H].

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

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

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

2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran has a molecular weight of 559.75 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 2,3,4,6,7,8-hexadeuterio-1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-9-phenyldibenzofuran is sourced from PubChem (CID 170661850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).