1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene

C40H26 — CID 155641892

About 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene

1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene (PubChem CID 155641892) has the molecular formula C40H26 and a molecular weight of 520.73 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene
• PubChem CID: 155641892
• Molecular Formula: C40H26
• Molecular Weight: 520.73 g/mol
• Exact Mass: 520.29
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene
• SMILES: [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccccc45)c4c([2H])c(-c5ccccc5)c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C40H26/c1-2-11-27(12-3-1)31-23-24-37-38(26-31)40(34-20-10-16-29-14-6-7-17-33(29)34)36-19-9-8-18-35(36)39(37)32-22-21-28-13-4-5-15-30(28)25-32/h1-26H/i4D,5D,8D,9D,13D,15D,18D,19D,21D,22D,23D,24D,25D,26D
• InChIKey: OPPUBTDGNCOFAP-NARZCBQZSA-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 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene (CID 155641892) is 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene.

What is the SMILES notation for 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene?

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene is [2H]c1c([2H])c([2H])c2c([2H])c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4cccc5ccccc45)c4c([2H])c(-c5ccccc5)c([2H])c([2H])c34)c([2H])c([2H])c2c1[2H].

What is the InChIKey of 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene?

The InChIKey is OPPUBTDGNCOFAP-NARZCBQZSA-N. The full InChI is InChI=1S/C40H26/c1-2-11-27(12-3-1)31-23-24-37-38(26-31)40(34-20-10-16-29-14-6-7-17-33(29)34)36-19-9-8-18-35(36)39(37)32-22-21-28-13-4-5-15-30(28)25-32/h1-26H/i4D,5D,8D,9D,13D,15D,18D,19D,21D,22D,23D,24D,25D,26D.

What are the key properties of 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene?

1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene 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 1,2,3,4,5,6,8-heptadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-9-naphthalen-1-yl-7-phenylanthracene is sourced from PubChem (CID 155641892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).