4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene

C42H26S — CID 153436562

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

4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene (PubChem CID 153436562) has the molecular formula C42H26S and a molecular weight of 570.79 g/mol. Its IUPAC name is 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene.

Molecular Properties

• Compound Name: 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
• PubChem CID: 153436562
• Molecular Formula: C42H26S
• Molecular Weight: 570.79 g/mol
• Exact Mass: 570.23
• IUPAC Name: 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4c3sc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5ccccc45)c3)c2c1[2H]
• InChI: InChI=1S/C42H26S/c1-2-16-30-27(12-1)13-10-22-31(30)28-14-9-15-29(26-28)40-33-18-3-5-20-35(33)41(36-21-6-4-19-34(36)40)38-24-11-23-37-32-17-7-8-25-39(32)43-42(37)38/h1-26H/i3D,4D,5D,6D,18D,19D,20D,21D
• InChIKey: ZHOIVMCVWNYAAE-RVAJAMILSA-N
• XLogP: 12.52
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.79
LogP ≤ 5	12.52
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 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene?

The IUPAC name of 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene (CID 153436562) is 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene.

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

The canonical SMILES for 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene is [2H]c1c([2H])c([2H])c2c(-c3cccc4c3sc3ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4cccc5ccccc45)c3)c2c1[2H].

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

The InChIKey is ZHOIVMCVWNYAAE-RVAJAMILSA-N. The full InChI is InChI=1S/C42H26S/c1-2-16-30-27(12-1)13-10-22-31(30)28-14-9-15-29(26-28)40-33-18-3-5-20-35(33)41(36-21-6-4-19-34(36)40)38-24-11-23-37-32-17-7-8-25-39(32)43-42(37)38/h1-26H/i3D,4D,5D,6D,18D,19D,20D,21D.

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

4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene has a molecular weight of 570.79 g/mol, XLogP of 12.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene is sourced from PubChem (CID 153436562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).