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

C42H28 — CID 155641816

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

1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene (PubChem CID 155641816) has the molecular formula C42H28 and a molecular weight of 539.73 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene
• PubChem CID: 155641816
• Molecular Formula: C42H28
• Molecular Weight: 539.73 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c(-c4ccccc4)c([2H])c([2H])c3c(-c3cccc(-c4ccccc4)c3)c2c1[2H]
• InChI: InChI=1S/C42H28/c1-3-13-29(14-4-1)32-19-11-20-34(27-32)41-37-22-9-10-23-38(37)42(36-24-12-18-31-17-7-8-21-35(31)36)40-28-33(25-26-39(40)41)30-15-5-2-6-16-30/h1-28H/i9D,10D,22D,23D,25D,26D,28D
• InChIKey: FRBVXMABPMLZTE-HWHIRMQXSA-N
• XLogP: 11.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.73
LogP ≤ 5	11.81
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-phenyl-10-(3-phenylphenyl)anthracene?

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene (CID 155641816) is 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c(-c4ccccc4)c([2H])c([2H])c3c(-c3cccc(-c4ccccc4)c3)c2c1[2H].

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

The InChIKey is FRBVXMABPMLZTE-HWHIRMQXSA-N. The full InChI is InChI=1S/C42H28/c1-3-13-29(14-4-1)32-19-11-20-34(27-32)41-37-22-9-10-23-38(37)42(36-24-12-18-31-17-7-8-21-35(31)36)40-28-33(25-26-39(40)41)30-15-5-2-6-16-30/h1-28H/i9D,10D,22D,23D,25D,26D,28D.

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

1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene has a molecular weight of 539.73 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptadeuterio-9-naphthalen-1-yl-7-phenyl-10-(3-phenylphenyl)anthracene is sourced from PubChem (CID 155641816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).