1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

C46H30 — CID 176646881

About 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene

1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (PubChem CID 176646881) has the molecular formula C46H30 and a molecular weight of 591.80 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• PubChem CID: 176646881
• Molecular Formula: C46H30
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.29
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4c(-c5cccc(-c6cccc7ccccc67)c5)cccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-2-14-32(15-3-1)45-41-21-6-8-23-43(41)46(44-24-9-7-22-42(44)45)36-27-28-40-35(30-36)19-12-26-39(40)34-18-10-17-33(29-34)38-25-11-16-31-13-4-5-20-37(31)38/h1-30H/i1D,2D,3D,6D,8D,14D,15D,21D,23D
• InChIKey: RTFBFDVPVHJNQM-ZWPDBCHXSA-N
• XLogP: 12.97
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The IUPAC name of 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene (CID 176646881) is 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene.

What is the SMILES notation for 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc4c(-c5cccc(-c6cccc7ccccc67)c5)cccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

What is the InChIKey of 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

The InChIKey is RTFBFDVPVHJNQM-ZWPDBCHXSA-N. The full InChI is InChI=1S/C46H30/c1-2-14-32(15-3-1)45-41-21-6-8-23-43(41)46(44-24-9-7-22-42(44)45)36-27-28-40-35(30-36)19-12-26-39(40)34-18-10-17-33(29-34)38-25-11-16-31-13-4-5-20-37(31)38/h1-30H/i1D,2D,3D,6D,8D,14D,15D,21D,23D.

What are the key properties of 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene?

1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene has a molecular weight of 591.80 g/mol, XLogP of 12.97, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-9-[5-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]-10-(2,3,4,5,6-pentadeuteriophenyl)anthracene is sourced from PubChem (CID 176646881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).