2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene

C40H26 — CID 176726839

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

2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene (PubChem CID 176726839) has the molecular formula C40H26 and a molecular weight of 520.73 g/mol. Its IUPAC name is 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene.

Molecular Properties

• Compound Name: 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene
• PubChem CID: 176726839
• Molecular Formula: C40H26
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.29
• IUPAC Name: 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene
• SMILES: [2H]c1cc2c(-c3c([2H])c([2H])cc([2H])c3[2H])c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c4c(-c5ccc6ccccc6c5)c([2H])c([2H])c([2H])c34)c2cc1[2H]
• InChI: InChI=1S/C40H26/c1-2-13-28(14-3-1)39-35-16-6-8-18-37(35)40(38-19-9-7-17-36(38)39)34-23-11-21-32-31(20-10-22-33(32)34)30-25-24-27-12-4-5-15-29(27)26-30/h1-26H/i2D,3D,6D,7D,8D,9D,10D,11D,13D,14D,20D,21D,22D,23D
• InChIKey: CEAKSDJPFOXOFY-BPNYMVRCSA-N
• XLogP: 11.30
• TPSA: 0.00 Ų
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.73
LogP ≤ 5	11.30
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 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene?

The IUPAC name of 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene (CID 176726839) is 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene.

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

The canonical SMILES for 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene is [2H]c1cc2c(-c3c([2H])c([2H])cc([2H])c3[2H])c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c([2H])c4c(-c5ccc6ccccc6c5)c([2H])c([2H])c([2H])c34)c2cc1[2H].

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

The InChIKey is CEAKSDJPFOXOFY-BPNYMVRCSA-N. The full InChI is InChI=1S/C40H26/c1-2-13-28(14-3-1)39-35-16-6-8-18-37(35)40(38-19-9-7-17-36(38)39)34-23-11-21-32-31(20-10-22-33(32)34)30-25-24-27-12-4-5-15-29(27)26-30/h1-26H/i2D,3D,6D,7D,8D,9D,10D,11D,13D,14D,20D,21D,22D,23D.

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

2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene has a molecular weight of 520.73 g/mol, XLogP of 11.30, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6,7-tetradeuterio-9-(2,3,4,6,7,8-hexadeuterio-5-naphthalen-2-ylnaphthalen-1-yl)-10-(2,3,5,6-tetradeuteriophenyl)anthracene is sourced from PubChem (CID 176726839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).