9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene

C40H26 — CID 167406859

About 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene

9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene (PubChem CID 167406859) has the molecular formula C40H26 and a molecular weight of 517.72 g/mol. Its IUPAC name is 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene.

Molecular Properties

• Compound Name: 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
• PubChem CID: 167406859
• Molecular Formula: C40H26
• Molecular Weight: 517.72 g/mol
• Exact Mass: 517.27
• IUPAC Name: 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12
• InChI: InChI=1S/C40H26/c1-2-12-31-26-32(25-20-27(31)10-1)40-37-17-7-5-15-35(37)39(36-16-6-8-18-38(36)40)30-23-21-29(22-24-30)34-19-9-13-28-11-3-4-14-33(28)34/h1-26H/i3D,4D,9D,11D,13D,14D,19D,21D,22D,23D,24D
• InChIKey: RUQICFLRSLDXDP-KXHKCDPVSA-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	517.72
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 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene?

The IUPAC name of 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene (CID 167406859) is 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene.

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

The canonical SMILES for 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene is [2H]c1c([2H])c(-c2c([2H])c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c([2H])c1-c1c2ccccc2c(-c2ccc3ccccc3c2)c2ccccc12.

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

The InChIKey is RUQICFLRSLDXDP-KXHKCDPVSA-N. The full InChI is InChI=1S/C40H26/c1-2-12-31-26-32(25-20-27(31)10-1)40-37-17-7-5-15-35(37)39(36-16-6-8-18-38(36)40)30-23-21-29(22-24-30)34-19-9-13-28-11-3-4-14-33(28)34/h1-26H/i3D,4D,9D,11D,13D,14D,19D,21D,22D,23D,24D.

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

9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene has a molecular weight of 517.72 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 9-naphthalen-2-yl-10-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracene is sourced from PubChem (CID 167406859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).