9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran

C38H26O — CID 171420576

About 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran

9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran (PubChem CID 171420576) has the molecular formula C38H26O and a molecular weight of 508.69 g/mol. Its IUPAC name is 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran.

Molecular Properties

• Compound Name: 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran
• PubChem CID: 171420576
• Molecular Formula: C38H26O
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.26
• IUPAC Name: 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran
• SMILES: [2H]c1cc2oc3c([2H])c([2H])c([2H])c([2H])c3c2c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3C3C=CC=CC3)c3ccccc23)c1[2H]
• InChI: InChI=1S/C38H26O/c1-2-13-25(14-3-1)26-15-4-5-16-27(26)36-28-17-6-8-19-30(28)37(31-20-9-7-18-29(31)36)33-22-12-24-35-38(33)32-21-10-11-23-34(32)39-35/h1-13,15-25H,14H2/i4D,5D,10D,11D,12D,15D,16D,21D,22D,23D
• InChIKey: CFBWOLLUAUFTRL-OJUHYNGRSA-N
• XLogP: 10.83
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	10.83
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 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran?

The IUPAC name of 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran (CID 171420576) is 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran.

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

The canonical SMILES for 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran is [2H]c1cc2oc3c([2H])c([2H])c([2H])c([2H])c3c2c(-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c([2H])c3C3C=CC=CC3)c3ccccc23)c1[2H].

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

The InChIKey is CFBWOLLUAUFTRL-OJUHYNGRSA-N. The full InChI is InChI=1S/C38H26O/c1-2-13-25(14-3-1)26-15-4-5-16-27(26)36-28-17-6-8-19-30(28)37(31-20-9-7-18-29(31)36)33-22-12-24-35-38(33)32-21-10-11-23-34(32)39-35/h1-13,15-25H,14H2/i4D,5D,10D,11D,12D,15D,16D,21D,22D,23D.

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

9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran has a molecular weight of 508.69 g/mol, XLogP of 10.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(2-cyclohexa-2,4-dien-1-yl-3,4,5,6-tetradeuteriophenyl)anthracen-9-yl]-1,2,3,4,7,8-hexadeuteriodibenzofuran is sourced from PubChem (CID 171420576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).