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

C52H34 — CID 155641769

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

1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene (PubChem CID 155641769) has the molecular formula C52H34 and a molecular weight of 665.89 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene
• PubChem CID: 155641769
• Molecular Formula: C52H34
• Molecular Weight: 665.89 g/mol
• Exact Mass: 665.31
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c3c(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c2c1[2H]
• InChI: InChI=1S/C52H34/c1-2-12-35(13-3-1)37-24-26-38(27-25-37)41-18-10-19-44(33-41)51-47-21-8-9-22-48(47)52(46-23-11-17-39-15-6-7-20-45(39)46)50-34-43(30-31-49(50)51)42-29-28-36-14-4-5-16-40(36)32-42/h1-34H/i8D,9D,21D,22D,30D,31D,34D
• InChIKey: XAEGTEGZTKLUDL-CUYSZKEBSA-N
• XLogP: 14.63
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.89
LogP ≤ 5	14.63
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-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene (CID 155641769) is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c(-c4ccc5ccccc5c4)c([2H])c([2H])c3c(-c3cccc(-c4ccc(-c5ccccc5)cc4)c3)c2c1[2H].

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

The InChIKey is XAEGTEGZTKLUDL-CUYSZKEBSA-N. The full InChI is InChI=1S/C52H34/c1-2-12-35(13-3-1)37-24-26-38(27-25-37)41-18-10-19-44(33-41)51-47-21-8-9-22-48(47)52(46-23-11-17-39-15-6-7-20-45(39)46)50-34-43(30-31-49(50)51)42-29-28-36-14-4-5-16-40(36)32-42/h1-34H/i8D,9D,21D,22D,30D,31D,34D.

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

1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene has a molecular weight of 665.89 g/mol, XLogP of 14.63, 5 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-9-naphthalen-1-yl-7-naphthalen-2-yl-10-[3-(4-phenylphenyl)phenyl]anthracene is sourced from PubChem (CID 155641769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).