1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene

C46H30 — CID 167419015

About 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene

1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene (PubChem CID 167419015) has the molecular formula C46H30 and a molecular weight of 604.88 g/mol. Its IUPAC name is 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
• PubChem CID: 167419015
• Molecular Formula: C46H30
• Molecular Weight: 604.88 g/mol
• Exact Mass: 604.37
• IUPAC Name: 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc([2H])c3c(-c4c([2H])c([2H])c(-c5cccc6ccccc56)c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C46H30/c1-2-11-31(12-3-1)37-27-28-43-44(30-37)46(38-26-21-32-13-4-5-15-36(32)29-38)42-19-9-8-18-41(42)45(43)35-24-22-34(23-25-35)40-20-10-16-33-14-6-7-17-39(33)40/h1-30H/i1D,2D,3D,4D,5D,8D,9D,11D,12D,13D,15D,18D,19D,21D,22D,23D,24D,25D,26D,28D,29D,30D
• InChIKey: JKHWAVDBRPABDF-QKYRLTHFSA-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	604.88
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 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?

The IUPAC name of 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene (CID 167419015) is 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene.

What is the SMILES notation for 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?

The canonical SMILES for 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene is [2H]c1c([2H])c([2H])c(-c2cc([2H])c3c(-c4c([2H])c([2H])c(-c5cccc6ccccc56)c([2H])c4[2H])c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c([2H])c([2H])c([2H])c([2H])c5c4[2H])c3c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?

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

What are the key properties of 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene?

1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene has a molecular weight of 604.88 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 1,2,3,4,5,8-hexadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-9-(2,3,5,6-tetradeuterio-4-naphthalen-1-ylphenyl)anthracene is sourced from PubChem (CID 167419015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).